Records |
Author |
Foumani, A.A.; Forster, D.J.; Ghorbanfekr, H.; Weber, R.; Graf, T.; Niknam, A.R. |
Title |
Atomistic simulation of ultra-short pulsed laser ablation of metals with single and double pulses : an investigation of the re-deposition phenomenon |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
Volume |
537 |
Issue ![sorted by Issue field, ascending order (up)](img/sort_asc.gif) |
|
Pages |
147775 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
The demand for higher throughput in the processing of materials with ultra-short pulsed lasers has motivated studies on the use of double pulses (DP). It has been observed in such studies that at relatively high time delays between the two pulses, the ablated volume is lower than that for a single pulse (SP). This has been attributed to the shielding of the second pulse and the re-deposition of the material removed by the first pulse. The investigation of re-deposition in copper with the aid of atomistic simulations is the main objective of this study. Nevertheless, a computational investigation of SP-ablation and experimental measurement of the SP-ablation depths and threshold fluence are also covered. The applied computational apparatus comprises a combination of molecular dynamics with the two-temperature model and the Helmholtz wave equation. The analysis of the simulation results shows that the derived quantities like the SP-ablation threshold fluence and the ratio of DP ablation depth to SP-ablation depth are in agreement with the experimental values. An important finding of this study is that the characteristics of the re-deposition process are highly dependent on the fluence. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000582798700006 |
Publication Date |
2020-09-13 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0169-4332 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.387 |
Times cited |
2 |
Open Access |
Not_Open_Access |
Notes |
; The authors thank the Center for High-Performance Computing at Shahid Beheshti University of Iran (SARMAD) for making available the computational resources required for this work. ; |
Approved |
Most recent IF: 3.387 |
Call Number |
UA @ admin @ c:irua:174299 |
Serial |
6683 |
Permanent link to this record |
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Author |
Kahraman, Z.; Baskurt, M.; Yagmurcukardes, M.; Chaves, A.; Sahin, H. |
Title |
Stable Janus TaSe₂ single-layers via surface functionalization |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
Volume |
538 |
Issue ![sorted by Issue field, ascending order (up)](img/sort_asc.gif) |
|
Pages |
148064 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
First-principles calculations are performed in order to investigate the formation of Janus structures of single layer TaSe2. The structural optimizations and phonon band dispersions reveal that the formation and stability of hydrogenated (HTaSe2), fluorinated (FTaSe2), and the one-side hydrogenated and one-side fluorinated (Janus-HTaSe2F) single-layers are feasible in terms of their phonon band dispersions. It is shown that bare metallic single-layer TaSe2 can be turned into a semiconductor as only one of its surface is functionalized while it remains as a metal via its two surfaces functionalization. In addition, the semiconducting nature of single-layers HTaSe2 and FTaSe2 and the metallic behavior of Janus TaSe2 are found to be robust under applied uniaxal strains. Further analysis on piezoelectric properties of the predicted single-layers reveal the enhanced in-plane and out of-plane piezoelectricity via formed Janus-HTaSe2F. Our study indicates that single-layer TaSe2 is a suitable host material for surface functionalization via fluorination and hydrogenation which exhibit distinctive electronic and vibrational properties. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000595860900001 |
Publication Date |
2020-10-16 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0169-4332 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.387 |
Times cited |
|
Open Access |
Not_Open_Access |
Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid eInfrastructure). HS acknowledges support from Turkiye Bilimler Akademisi -Turkish Academy of Sciences under the GEBIP program. This work was supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship (M.Y.). ; |
Approved |
Most recent IF: 3.387 |
Call Number |
UA @ admin @ c:irua:174964 |
Serial |
6699 |
Permanent link to this record |
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Author |
Pandey, T.; Covaci, L.; Peeters, F.M. |
Title |
Tuning flexoelectricty and electronic properties of zig-zag graphene nanoribbons by functionalization |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
Volume |
171 |
Issue ![sorted by Issue field, ascending order (up)](img/sort_asc.gif) |
|
Pages |
551-559 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
Abstract |
The flexoelectric and electronic properties of zig-zag graphene nanoribbons are explored under mechanical bending using state of the art first principles calculations. A linear dependence of the bending induced out of plane polarization on the applied strain gradient is found. The inferior flexoelectric properties of graphene nanoribbons can be improved by more than two orders of magnitude by hydrogen and fluorine functionalization (CH and CF nanoribbons). A large out of plane flexoelectric effect is predicted for CF nanoribbons. The origin of this enhancement lies in the electro-negativity difference between carbon and fluorine atoms, which breaks the out of plane charge symmetry even for a small strain gradient. The flexoelectric effect can be further improved by co-functionalization with hydrogen and fluorine (CHF Janus-type nanoribbon), where a spontaneous out of plane dipole moment is formed even for flat nanoribbons. We also find that bending can control the charge localization of valence band maxima and therefore enables the tuning of the hole effective masses and band gaps. These results present an important advance towards the understanding of flexoelectric and electronic properties of hydrogen and fluorine functionalized graphene nanoribbons, which can have important implications for flexible electronic applications. (C) 2020 Elsevier Ltd. All rights reserved. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000598371500058 |
Publication Date |
2020-09-17 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0008-6223 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.337 |
Times cited |
15 |
Open Access |
OpenAccess |
Notes |
; The computational resources and services used for the first-principles calculations in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Flemish Science Foundation (FWO-VI). T. P. is supported by a postdoctoral research fellowship from BOF-UAntwerpen. ; |
Approved |
Most recent IF: 6.337 |
Call Number |
UA @ admin @ c:irua:175014 |
Serial |
6700 |
Permanent link to this record |
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Author |
Ejsmont, A.; Andreo, J.; Lanza, A.; Galarda, A.; Macreadie, L.; Wuttke, S.; Canossa, S.; Ploetz, E.; Goscianska, J. |
Title |
Applications of reticular diversity in metal-organic frameworks : an ever-evolving state of the art |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Coordination Chemistry Reviews |
Abbreviated Journal |
Coordin Chem Rev |
Volume |
430 |
Issue ![sorted by Issue field, ascending order (up)](img/sort_asc.gif) |
|
Pages |
213655 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Metal-organic frameworks (MOFs) are exciting materials due to their extensive applicability in a multitude of modern technological fields. Their most prominent characteristic and primary origin of their widespread success is the exceptional variety of their structures, which we termed 'reticular diversity'. Naturally, the ever-emerging applications of MOFs made it increasingly common that researchers from various areas delve into reticular chemistry to overcome their scientific challenges. This confers a crucial role to comprehensive overviews capable of providing newcomers with the knowledge of the state of the art, as well as with the key physics and chemistry considerations needed to design MOFs for a specific application. In this review, we commit to this purpose by outlining the fundamental understanding needed to carefully navigate MOFs' reticular diversity in their main fields of application, namely hostguest chemistry, chemical sensing, electronics, photophysics, and catalysis. Such knowledge and a meticulous, open-minded approach to the design of MOFs paves the way for their most innovative and successful applications, and for the global advancement of the research areas they are employed in. (C) 2020 Elsevier B.V. All rights reserved. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000615299000008 |
Publication Date |
2020-12-13 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0010-8545 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
13.324 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 13.324 |
Call Number |
UA @ admin @ c:irua:176731 |
Serial |
6715 |
Permanent link to this record |
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|
Author |
Ding, L.; Zhao, L.; Weng, Y.; Schryvers, D.; Liu, Q.; Idrissi, H. |
Title |
Atomic-scale investigation of the heterogeneous precipitation in the E (Al₁₈Mg₃Cr₂) dispersoid of 7075 aluminum alloy |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Journal Of Alloys And Compounds |
Abbreviated Journal |
J Alloy Compd |
Volume |
851 |
Issue ![sorted by Issue field, ascending order (up)](img/sort_asc.gif) |
|
Pages |
156890 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
Abstract |
The heterogeneous precipitation of the eta (MgZn2) phase on the E (Al18Mg3Cr2) dispersoids of the 7075 aluminum alloy was systematically investigated by atomic resolution high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM) and energy dispersive X-ray spectrometry (EDX). It is found that coarse B particles are heterogeneously precipitated at the E particle interface after water quenching and isothermal aging at 120 degrees C. The incoherent E/Al interface is responsible for the high tendency of heterogeneous precipitation of the B phase. Two different orientation relationships (ORs) between the eta, E and Al matrix are identified: OR1 [2 (11) over bar0](eta)[011](E)//[(1) over bar 12](Al), (01 (1) over bar0)(eta)//(13 (3) over bar)(E)//(201)(Al), OR2 [(1) over bar 12](E)//[0001](eta)//[011](Al), (01 (1) over bar0 )(eta)//(220)(E)//(34 (4) over bar)(Al). The eta phase is preferential to nucleate along the {111}(E) or the {220}(E) planes, depending on its OR. The heterogeneous nucleation of B phase on the E particle could stabilize the E/Al interface by introducing a coherent E/eta interface, which increases the drive force of heterogeneous precipitation. The reorientation of eta phase and mutual diffusion of solute atoms could assist the coherency of the E/eta interface. The present results suggest that increasing the coherency of the E/Al interface is a promising method to suppress the heterogeneous precipitation of the eta phase. (C) 2020 Elsevier B.V. All rights reserved. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000579868900103 |
Publication Date |
2020-08-25 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0925-8388 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.133 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 3.133 |
Call Number |
UA @ admin @ c:irua:173503 |
Serial |
6717 |
Permanent link to this record |
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|
|
Author |
Rivera Julio, J. |
Title |
Cálculos ab initio de sistemas 2D y de baja dimensionalidad |
Type |
Doctoral thesis |
Year |
2021 |
Publication |
|
Abbreviated Journal |
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Volume |
|
Issue ![sorted by Issue field, ascending order (up)](img/sort_asc.gif) |
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Pages |
137 p. |
Keywords |
Doctoral thesis; Condensed Matter Theory (CMT) |
Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
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Publication Date |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
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ISBN |
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Additional Links |
UA library record |
Impact Factor |
|
Times cited |
|
Open Access |
|
Notes |
|
Approved |
Most recent IF: NA |
Call Number |
UA @ admin @ c:irua:176996 |
Serial |
6718 |
Permanent link to this record |
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|
Author |
Volykhov, A.A.; Frolov, A.S.; Neudachina, V.S.; Vladimirova, N.V.; Gerber, E.; Callaert, C.; Hadermann, J.; Khmelevsky, N.O.; Knop-Gericke, A.; Sanchez-Barriga, J.; Yashina, L.V. |
Title |
Impact of ordering on the reactivity of mixed crystals of topological insulators with anion substitution: Bi₂SeTe₂ and Sb₂SeTe₂ |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
Volume |
541 |
Issue ![sorted by Issue field, ascending order (up)](img/sort_asc.gif) |
|
Pages |
148490 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Three-dimensional topological insulators are exotic materials with unique properties. Tetradymite type binary chalcogenides of bismuth and antimony, as well as their mixed crystals, belong to prototypical TIs. Potential device applications of these materials require in-depth knowledge of their stability in the ambient atmosphere and other media maintained during their processing. Here we investigated the reactivity of mixed crystals with anion substitution, Bi-2(Se1-xTex)(3) and Sb2(Se1-xTex)(3), towards molecular oxygen using both in situ and ex situ X-ray photoelectron spectroscopy. The results indicate that, in contrast to cation substitution, partial substitution of tellurium by selenium atoms leads to anomalously high surface reactivity, which even exceeds that of the most reactive binary constituent. We attribute this effect to anion ordering that essentially modifies the bond geometry, especially the respective bond angles as modeled by DFT. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000608492900003 |
Publication Date |
2020-11-18 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0169-4332 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.387 |
Times cited |
|
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 3.387 |
Call Number |
UA @ admin @ c:irua:176067 |
Serial |
6728 |
Permanent link to this record |
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Author |
Li, C.-F.; Zhao, K.; Liao, X.; Hu, Z.-Y.; Zhang, L.; Zhao, Y.; Mu, S.; Li, Y.; Li, Y.; Van Tendeloo, G.; Sun, C. |
Title |
Interface cation migration kinetics induced oxygen release heterogeneity in layered lithium cathodes |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Energy Storage Materials |
Abbreviated Journal |
|
Volume |
36 |
Issue ![sorted by Issue field, ascending order (up)](img/sort_asc.gif) |
|
Pages |
115-122 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
Abstract |
The irreversible release of the lattice oxygen in layered cathodes is one of the major degradation mechanisms of lithium ion batteries, which accounts for a number of battery failures including the voltage/capacity fade, loss of cation ions and detachment of the primary particles, etc. Oxygen release is generally attributed to the stepwise thermodynamic controlled phase transitions from the layered to spinel and rock salt phases. Here, we report a strong kinetic effect from the mobility of cation ions, whose migration barrier can be significantly modulated by the phase epitaxy at the degrading interface. It ends up with a clear oxygen release heterogeneity and completely different reaction pathways between the thin and thick areas, as well as the interparticle valence boundaries, both of which widely exist in the mainstream cathode design with the secondary agglomerates. This work unveils the origin of the heterogenous oxygen release in the layered cathodes. It also sheds light on the rational design of cathode materials with enhanced oxygen stability by suppressing the cation migration. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000620584300009 |
Publication Date |
2020-12-24 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
|
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
|
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: NA |
Call Number |
UA @ admin @ c:irua:176654 |
Serial |
6730 |
Permanent link to this record |
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Author |
Ryabova, A.S.; Istomin, S.Y.; Dosaev, K.A.; Bonnefont, A.; Hadermann, J.; Arkharova, N.A.; Orekhov, A.S.; Sena, R.P.; Saveleva, V.A.; Kerangueven, G.; Antipov, E., V.; Savinova, E.R.; Tsirlina, G.A. |
Title |
Mn₂O₃ oxide with bixbyite structure for the electrochemical oxygen reduction reaction in alkaline media : highly active if properly manipulated |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Electrochimica Acta |
Abbreviated Journal |
Electrochim Acta |
Volume |
367 |
Issue ![sorted by Issue field, ascending order (up)](img/sort_asc.gif) |
|
Pages |
137378 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
We consider compositional and structural factors which can affect the activity of bixbyite alpha-Mn2O3 towards the oxygen reduction reaction (ORR) and the stability of this oxide in alkaline solution. We compare electrochemistry of undoped, Fe and Al-doped alpha-Mn2O3 with bixbyite structure and braunite Mn7SiO12 having bixbyite-related crystal structure, using the rotating disk electrode (RDE), the rotating ring-disk electrode (RRDE), and cyclic voltammetry (CV) techniques. All manganese oxides under study are stable in the potential range between the ORR onset and ca. 0.7 V vs. Reversible Hydrogen Electrode (RHE). It is found that any changes introduced in the bixbyite structure and/or composition of alpha-Mn2O3 lead to an activity drop in both the oxygen reduction and hydrogen peroxide reactions in this potential interval. For the hydrogen peroxide reduction reaction these modifications also result in a change in the nature of the rate-determining step. The obtained results confirm that due to its unique crystalline structure undoped alpha-Mn2O3 is the most ORR active (among currently available) Mn oxide catalyst and favor the assumption of the key role of the (111) surface of alpha-Mn2O3 in the very high activity of this material towards the ORR. (C) 2020 Elsevier Ltd. All rights reserved. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000607621500013 |
Publication Date |
2020-10-30 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0013-4686 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.798 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 4.798 |
Call Number |
UA @ admin @ c:irua:176080 |
Serial |
6731 |
Permanent link to this record |
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Author |
Bahrami, F.; Hammad, M.; Fivel, M.; Huet, B.; D'Haese, C.; Ding, L.; Nysten, B.; Idrissi, H.; Raskin, J.P.; Pardoen, T. |
Title |
Single layer graphene controlled surface and bulk indentation plasticity in copper |
Type |
A1 Journal article |
Year |
2021 |
Publication |
International Journal Of Plasticity |
Abbreviated Journal |
Int J Plasticity |
Volume |
138 |
Issue ![sorted by Issue field, ascending order (up)](img/sort_asc.gif) |
|
Pages |
102936 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
The impact of graphene reinforcement on the mechanical properties of metals has been a subject of intense investigation over the last decade in surface applications to mitigate the impact of tribological loadings or for strengthening purposes when dispersed into a bulk material. Here, the effect on the plastic indentation response of a single graphene layer grown on copper is analyzed for two configurations: one with graphene at the surface, the other with graphene sandwiched under a 100 nm thick copper cap layer. Nanoindentation under both displacement and load control conditions show both earlier and shorter pop-in excursions compared to systems without graphene. Atomic force microscopy reveals much smoother pile-ups with no slip traces in the presence of a surface graphene layer. The configuration with the intercalated graphene layer appears as an ideal elementary system to address bulk hardening mechanisms by indentation testing. Transmission electron microscopy (TEM) cross-sections below indents show more diffuse and homogeneous dislocation activity in the presence of graphene. 3D dislocation dynamics simulations allow unraveling of the origin of these 3D complex phenomena and prove that the collective dislocation mechanisms are dominantly controlled by the strong back stress caused by the graphene barrier. These results provide a quantitative understanding of the impact of graphene on dislocation mechanisms for both surface and bulk applications, but with an impact that is not as large as anticipated from other studies or general literature claims. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000623869800001 |
Publication Date |
2021-01-18 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
0749-6419 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
5.702 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 5.702 |
Call Number |
UA @ admin @ c:irua:176729 |
Serial |
6735 |
Permanent link to this record |
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Author |
Hendrickx, M.; Tang, Y.; Hunter, E.C.; Battle, P.D.; Hadermann, J. |
Title |
Structural and magnetic properties of the perovskites A₂LaFe₂SbO₉ (A = Ca, Sr, Ba) |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Journal Of Solid State Chemistry |
Abbreviated Journal |
J Solid State Chem |
Volume |
295 |
Issue ![sorted by Issue field, ascending order (up)](img/sort_asc.gif) |
|
Pages |
121914 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Polycrystalline samples of A(2)LaFe(2)SbO(9) (A = Ca, Sr, Ba) perovskites appeared monophasic to X-ray or neutron powder diffraction but a single-crystal study utilising transmission electron microscopy revealed a greater level of complexity. Although local charge balance is maintained, compositional and structural variations are present among and within the submicron-sized crystals. Despite the inhomogeneity, A = Ca is monophasic with a partially-ordered distribution of Fe3+ and Sb5+ cations across two crystallographically-distinct octahedral sites, i.e. Ca2La(Fe1.25Sb0.25)(2d) (Fe0.75Sb0.75)(2c)O-9. For A = Sr or Ba, the inhomogeneities result in differences in the filling patterns of the octahedra and the ordering of the B cations. Particles of A = Sr contain a phase (Fe:Sb similar to 2:1) without B cation ordering and one (Fe:Sb similar to 1:1) with B cation ordering. Monophasic A = Ba lacks long-range cation order although ordered nanodomains are present within the disordered phase. The temperature dependence of the magnetic properties of each sample is discussed. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
|
Wos |
000615711800013 |
Publication Date |
2020-12-17 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0022-4596 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.299 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 2.299 |
Call Number |
UA @ admin @ c:irua:176663 |
Serial |
6739 |
Permanent link to this record |
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Author |
Kaliyappan, P.; Paulus, A.; D’Haen, J.; Samyn, P.; Uytdenhouwen, Y.; Hafezkhiabani, N.; Bogaerts, A.; Meynen, V.; Elen, K.; Hardy, A.; Van Bael, M.K. |
Title |
Probing the impact of material properties of core-shell SiO₂@TiO₂ spheres on the plasma-catalytic CO₂ dissociation using a packed bed DBD plasma reactor |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Journal Of Co2 Utilization |
Abbreviated Journal |
J Co2 Util |
Volume |
46 |
Issue ![sorted by Issue field, ascending order (up)](img/sort_asc.gif) |
|
Pages |
101468 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Plasma catalysis, a promising technology for conversion of CO2 into value-added chemicals near room temperature, is gaining increasing interest. A dielectric barrier discharge (DBD) plasma has attracted attention due to its simple design and operation at near ambient conditions, ease to implement catalysts in the plasma zone and upscaling ability to industrial applications. To improve its main drawbacks, being relatively low conversion and energy efficiency, a packing material is used in the plasma discharge zone of the reactor, sometimes decorated by a catalytic material. Nevertheless, the extent to which different properties of the packing material influence plasma performance is still largely unexplored and unknown. In this study, the particular effect of synthesis induced differences in the morphology of a TiO2 shell covering a SiO2 core packing material on the plasma conversion of CO2 is studied. TiO2 has been successfully deposited around 1.6–1.8 mm sized SiO2 spheres by means of spray coating, starting from aqueous citratoperoxotitanate(IV) precursors. Parameters such as concentration of the Ti(IV) precursor solutions and addition of a binder were found to affect the shells’ properties and surface morphology and to have a major impact on the CO2 conversion in a packed bed DBD plasma reactor. Core-shell SiO2@TiO2 obtained from 0.25 M citratoperoxotitante(IV) precursors with the addition of a LUDOX binder showed the highest CO2 conversion 37.7% (at a space time of 70 s corresponding to an energy efficiency of 2%) and the highest energy efficiency of 4.8% (at a space time of 2.5 s corresponding to a conversion of 3%). |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000634280300004 |
Publication Date |
2021-02-15 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
2212-9820 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.292 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 4.292 |
Call Number |
UA @ admin @ c:irua:175958 |
Serial |
6773 |
Permanent link to this record |
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Author |
Vishwakarma, M.; Kumar, M.; Hendrickx, M.; Hadermann, J.; Singh, A.P.; Batra, Y.; Mehta, B.R. |
Title |
Enhancing the hydrogen evolution properties of kesterite absorber by Si-doping in the surface of CZTS thin film |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Advanced Materials Interfaces |
Abbreviated Journal |
Adv Mater Interfaces |
Volume |
|
Issue ![sorted by Issue field, ascending order (up)](img/sort_asc.gif) |
|
Pages |
2002124 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
In this work, the effects of Si-doping in Cu2ZnSnS4 are examined computationally and experimentally. The density functional theory calculations show that an increasing concentration of Si (from x = 0 to x = 1) yields a band gap rise due to shifting of the conduction band minimum towards higher energy states in the Cu2Zn(Sn1-xSix)S-4. CZTSiS thin film prepared by co-sputtering process shows Cu2Zn(Sn1-xSix)S-4 (Si-rich) and Cu2ZnSnS4 (S-rich) kesterite phases on the surface and in the bulk of the sample, respectively. A significant change in surface electronic properties is observed in CZTSiS thin film. Si-doping in CZTS inverts the band bending at grain-boundaries from downward to upward and the Fermi level of CZTSiS shifts upward. Further, the coating of the CdS and ZnO layer improves the photocurrent to approximate to 5.57 mA cm(-2) at -0.41 V-RHE in the CZTSiS/CdS/ZnO sample, which is 2.39 times higher than that of pure CZTS. The flat band potential increases from CZTS approximate to 0.43 V-RHE to CZTSiS/CdS/ZnO approximate to 1.31 V-RHE indicating the faster carrier separation process at the electrode-electrolyte interface in the latter sample. CdS/ZnO layers over CZTSiS significantly reduce the charge transfer resistance at the semiconductor-electrolyte interface. |
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Wos |
000635804900001 |
Publication Date |
2021-04-02 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
2196-7350 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.279 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 4.279 |
Call Number |
UA @ admin @ c:irua:177688 |
Serial |
6780 |
Permanent link to this record |
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Author |
Akamine, H.; Mitsuhara, M.; Nishida, M.; Samaee, V.; Schryvers, D.; Tsukamoto, G.; Kunieda, T.; Fujii, H. |
Title |
Precipitation behaviors in Ti-2.3 Wt Pct Cu alloy during isothermal and two-step aging |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Metallurgical And Materials Transactions A-Physical Metallurgy And Materials Science |
Abbreviated Journal |
Metall Mater Trans A |
Volume |
52 |
Issue ![sorted by Issue field, ascending order (up)](img/sort_asc.gif) |
|
Pages |
2760-2772 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
Abstract |
Time evolution of precipitates related to age-hardening in Ti-2.3 wt pct Cu alloys was investigated by electron microscopy. In isothermal aging at 723 K, the hardness increases continuously owing to precipitation strengthening, whereas in two-step aging where the aging temperature is switched from 673 K to 873 K after 100 hours, the hardness is found to drastically drop after the aging temperature switches. In isothermal aging, metastable and stable precipitates are independently nucleated, whereas characteristic V-shaped clusters of precipitates are observed during the two-step aging. It is revealed by atomic-scale observations that the V-shaped clusters are composed of metastable and stable precipitates and each type of precipitate has a different orientation relationship with the alpha phase: (10 (3) over bar)//(0001)(alpha) and [0 (1) over bar0]//respectively. The drop in hardness during two-step aging can be explained by a synergistic effect of decreased precipitation strengthening and solid solution strengthening. (C) The Minerals, Metals & Materials Society and ASM International 2021 |
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Wos |
000644823000001 |
Publication Date |
2021-04-27 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1073-5623 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
Impact Factor |
1.874 |
Times cited |
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Open Access |
OpenAccess |
Notes |
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Approved |
Most recent IF: 1.874 |
Call Number |
UA @ admin @ c:irua:178222 |
Serial |
6786 |
Permanent link to this record |
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Author |
Fu, Y.; Ding, L.; Singleton, M.L.; Idrissi, H.; Hermans, S. |
Title |
Synergistic effects altering reaction pathways : the case of glucose hydrogenation over Fe-Ni catalysts |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Applied Catalysis B-Environmental |
Abbreviated Journal |
Appl Catal B-Environ |
Volume |
288 |
Issue ![sorted by Issue field, ascending order (up)](img/sort_asc.gif) |
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Pages |
119997 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Carbon black (CB) supported Ni, Fe, or Fe-Ni alloy catalysts were synthesized by sol-gel to elucidate the reaction pathways over each catalyst, as well as synergistic effects in glucose to sorbitol hydrogenation. The bimetallic materials presented small and alloyed nanoparticles that were richer in reduced metallic sites at the surface than their monometallic counterparts. Glucose isomerization to fructose was favoured over Fe/CB, while glucose hydrogenation to sorbitol is the dominating pathway over Ni/CB catalyst. By contrast, sorbitol production was promoted and undesired isomerization was suppressed when Fe and Ni formed a nanoalloy. In addition, the alloy catalyst presented better stability than the corresponding monometallic catalyst. A comparison with a mechanical mixture of Fe/CB and Ni/CB monometallic catalysts demonstrated the synergy at the nanoscale in the alloy. By comparing different Fe:Ni ratios, the 1:1 formulation was identified as the best compromise to achieve a high activity while maintaining high sorbitol selectivity. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000632996500002 |
Publication Date |
2021-02-17 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0926-3373 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
9.446 |
Times cited |
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Open Access |
Not_Open_Access |
Notes |
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Approved |
Most recent IF: 9.446 |
Call Number |
UA @ admin @ c:irua:177621 |
Serial |
6789 |
Permanent link to this record |
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Author |
Skorikov, A. |
Title |
Fast approaches for investigating 3D elemental distribution in nanomaterials |
Type |
Doctoral thesis |
Year |
2021 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue ![sorted by Issue field, ascending order (up)](img/sort_asc.gif) |
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Pages |
143 p. |
Keywords |
Doctoral thesis; Electron microscopy for materials research (EMAT) |
Abstract |
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Series Title |
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Abbreviated Series Title |
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Series Issue |
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Edition |
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ISSN |
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ISBN |
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Additional Links |
UA library record |
Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
Call Number |
UA @ admin @ c:irua:178855 |
Serial |
6795 |
Permanent link to this record |
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Author |
Pedrazo Tardajos, A. |
Title |
Advanced graphene supports for 3D in situ transmission electron microscopy |
Type |
Doctoral thesis |
Year |
2021 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue ![sorted by Issue field, ascending order (up)](img/sort_asc.gif) |
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Pages |
247 p. |
Keywords |
Doctoral thesis; Electron microscopy for materials research (EMAT) |
Abstract |
Transmission electron microscopy (TEM) is an ideal tool to investigate nanomaterials. The information from TEM experiments allows us to link the structure and composition of nanomaterials to their intrinsic physical properties. However, despite the significant evolution of the TEM field during the last two decades, major progress is still possible through the development of optimal TEM techniques and supports. The results presented in this thesis focus on the optimization of sample supports and their application. Among the different options, graphene has previously been reported as useful sample support for electron microscopy due to its unparalleled properties, for example, it is the thinnest known support and provides a protective effect to the sample under investigation. Unfortunately, commercial graphene grids show poor quality, in terms of intactness and cleanness, inhibiting their wide application within the field. Therefore, this thesis focuses on the application of optimized graphene TEM grids, obtained by transferring high quality graphene using an advanced procedure. This improvement on the transfer has enabled the visualization of materials with low contrast and high sensitivity towards the electron beam, such as surface ligands capping gold nanoparticles or metal halide perovskites. Furthermore, the implemented protocol is not only of interest for conventional TEM grids but also a major benefit for in situ TEM studies, where the sample is investigated in real time under certain stimuli. Hence, the same graphene transfer technology can be also applied to advanced in situ MEMS holders dedicated for both heating and gas experiments, where the thickness and insulating nature of the silicon nitride (Si3N4) support may hamper some applications. By engineering periodic arrays of holes in their Si3N4 membrane by focused ion beam, onto which the graphene is transferred, it has been possible to get proof-of-concept 3D in situ investigations of heat-induced morphological and compositional transformations of complex nanosystems. As an example, it has enabled the investigation of the possible phase-transition of metal halide perovskites upon heating using 2D and 3D structural characterization. Moreover, it has allowed the study of in situ three-dimensional nanoparticle dynamics during gas phase catalysis as well as the first steps that would lead towards the design and creation of the first Graphene Gas Cell. Consequently, implementation of the advanced graphene transfer technology described in this thesis is envisaged to impact a broad range of future experiments. |
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UA library record |
Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
Call Number |
UA @ admin @ c:irua:181143 |
Serial |
6836 |
Permanent link to this record |
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Author |
Skorikov, A.; Heyvaert, W.; Albrecht, W.; Pelt, D.M.; Bals, S. |
Title |
EMAT Simulated 3D Nanoparticle Structures Dataset |
Type |
Dataset |
Year |
2021 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue ![sorted by Issue field, ascending order (up)](img/sort_asc.gif) |
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Pages |
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Keywords |
Dataset; Electron microscopy for materials research (EMAT) |
Abstract |
This dataset contains 1000 simulated nanoparticle-like 3D structures and noisy EDX-like elemental maps based on them. These data are intended to be used for quantitative analysis of data processing methods in (EDX) tomography of nanoparticles and training the data-driven approaches for these tasks. The dataset is structured as follows: voxel_data/clean 3D voxel grid representation of the simulated nanoparticles. Voxel intensities are adjusted so that the total intensity equals 103. All 3D structures have unique identifiers in 0..999 range. The data derived from a 3D structure preserves this unique identifier. sinograms/clean Tilt series of projection images obtained from the corresponding 3D structures over an angular range of -75..75 degrees with a tilt step of 10 degrees to simulate a typical tilt series used in EDX tomography. Total intensity in each projection image equals 103. sinograms/noisy Tilt series of projection images corrupted with Poisson noise and an additional spatially uniform background noise. projections/clean Projection images extracted from the clean tilt series at 0 degrees tilt angle. projections/noisy Projection images extracted from the noisy tilt series at 0 degrees tilt angle. images/clean Visualizations of the clean projections as PNG images with the intensity range adjusted to 0..255 images/noisy Visualizations of the noisy projections as PNG images with the intensity range adjusted to 0..255 |
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Abbreviated Series Title |
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Series Issue |
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Edition |
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Additional Links |
UA library record |
Impact Factor |
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Times cited |
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Open Access |
Not_Open_Access |
Notes |
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Approved |
Most recent IF: NA |
Call Number |
UA @ admin @ c:irua:180615 |
Serial |
6838 |
Permanent link to this record |
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Author |
Du, K. |
Title |
In situ TEM study on the manipulation of ferroelectrics |
Type |
Doctoral thesis |
Year |
2021 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue ![sorted by Issue field, ascending order (up)](img/sort_asc.gif) |
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Pages |
91 p. |
Keywords |
Doctoral thesis; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
Abstract |
The strong correlated oxide systems attract a lot of attentions of scientists recently, the coexistence and interplay between various degrees of freedom, such as charge, spin and orbital, has been demonstrated to induce some fancy physical properties and phenomenon, including metal-insulator transition, high temperature superconductivity, colossal magnetoresistance. As a part of the strong correlated oxide systems, the ferroelectrics is abundant in both physical properties and application. First, if the electric dipole continuously rotating around a stable core then a topological structure is produced. If people could manipulate the topological structure and simultaneously observe the structure evolution, with external field applied on the topological structure, then it is very likely for such kind of ferroelectrics to be the next generation of storage, for it is reported to need low power input and produce high density of storage. In the other hand, in solids, charge polarity can one-to-one correspond to spin polarity phenomenologically, such as ferroelectricity and ferromagnetism, antiferroelectricity and antiferromagnetism, but ferrielectricity and ferrimagnetism kept telling a disparate story in microscopic level. The claimed “ferrielectrics” in existing research is equivalent to ferroelectric ones, thus the findings of such a real irreducible solids would complete the last piece of the ferroelectrics family. While solving the above two questions remain challengeable: the size of topological structure is small (typically below 10 nm), general characterization methods are insufficient for such high demand on space resolution, not to mention manipulating and observing its dynamic behavior at an atomic level. Here, employing the spherical aberration corrected electron microscope, we applied external field (heating and bias) on ferroelectrics. Combined with high-end characterization methods including the high-angle annular dark field (HAADF-STEM) image, Electron Energy Loss Spectroscopy (EELS) and integrated differential phase contrast (iDPC), the dynamic evolution of ferroelectrics are observed and analyzed. The main findings of this paper could be concluded as listed here: (1) PbTiO3(001)// SrTiO3(001) is grown on DyScO3 and SrRuO3 by pusled laser deposition, the atomical EDS mapping results reveal that the interface between PTO and STO is atomically sharp. Increasing the thickness of PTO from 1 uc to 21 uc, the topological structure wihtin PTO layer would transform from a/c domain to wave, vortex and finally flux closure domain. The geometric phase analysis results (GPA) reveal that above topological structures are corresponding to various strain. (2) Combined with in-situ biasing holder, the electric bias was applied on polar vortex, and it evolved from vortex (0 V) to polar wave (2 V) and finally polar down (5 V). EELS analysis was performed and we find that negative charge is gathered at vortex core, which turns the Ti4+ to Ti3+ there. The oxygen vacancy at negative polarization surface and the negative charge at the positive polarization surface realized the polarization screening of polar down domain. (3) Through the atomic inspection and analysis on lattice structure of BaFe2Se3, the near ladders within single unit are found to be different in degree of tetramerization, thus leading to a residual polarization along the a-axis. The further in-situ heating and biasing experiment was conducted on BaFe2Se3, and the strong and weak ladders are proved to be independent for their behavior under external field. This findings distinguishes ferrielectrics from ferroelectrics in solids. |
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Additional Links |
UA library record |
Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
Call Number |
UA @ admin @ c:irua:179310 |
Serial |
6842 |
Permanent link to this record |
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Author |
Prabhakara, V. |
Title |
Strain measurement for semiconductor applications with Raman spectroscopy and Transmission electron microscopy |
Type |
Doctoral thesis |
Year |
2021 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue ![sorted by Issue field, ascending order (up)](img/sort_asc.gif) |
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Pages |
149 p. |
Keywords |
Doctoral thesis; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
Abstract |
Scaling down the size of transistors has been a trend for several decades which has led to improved transistor performance, increased transistor density and hence the overall computation power of IC chips. The trend slowed in recent years due to reliability and power consumption issues at the nanoscale. Hence strain is introduced into transistor channels that has beneficial effects on improving the mobility of charge carriers, providing an alternative pathway for enhancing transistor performance. Therefore, monitoring strain is vital for the semiconductor industry. With the recent trend of decreasing device dimensions (FinFETS ~ 10-20nm) and strain modulation being used throughout, industry needs a reliable and fast method as quality control or defect characterisation. Such a universal strain measurement method does not exist, and one relies on a combination of quantitative in-line methods and complex off-line approaches. In this thesis, I investigated TEM and Raman spectroscopy-based methodologies for strain measurement. In terms of TEM methodologies, advancements are made for the STEM moiré imaging, targeting strain spatial resolution enhancement. I introduce advanced quadrature demodulation and phase stepping interferometry applied to STEM moiré that greatly enhances the spatial resolution while providing enhanced field of view and sensitivity for strain measurement. We introduce ways to reduce scan distortions in strain maps using an alternative scan strategy called “Block scanning” and the non-linear regression applied for strain extraction. Prospects for 3D strain analysis using high-resolution tomography is also investigated which gives direct access for the full second order strain tensors calculation. Finally, we compare strain measurements from TEM techniques with inline techniques like Raman spectroscopy. Raman stress measurement involves sensitive identification of the TO and LO phonon peaks. Raman spectrum of strained Ge transistor channel consists of strongly overlapping peaks within the spectral resolution of the spectrometer. Hence, the process of deconvolution of the two peaks is rather challenging. Hence, we explore new polarisation geometries like radially polarised incoming light which was shown to ease the deconvolution problem resulting in improved precision for Raman stress–strain measurements. |
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UA library record |
Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
Call Number |
UA @ admin @ c:irua:182261 |
Serial |
6847 |
Permanent link to this record |
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Author |
Shi, R.; Choudhuri, D.; Kashiwar, A.; Dasari, S.; Wang, Y.; Banerjee, R.; Banerjee, D. |
Title |
α phase growth and branching in titanium alloys |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Philosophical magazine |
Abbreviated Journal |
Philos Mag |
Volume |
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Issue ![sorted by Issue field, ascending order (up)](img/sort_asc.gif) |
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Pages |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
Abstract |
The morphology and spatial distribution of alpha (α) precipitates have been mapped as a function of Mo content in Ti-Mo binary alloys employing a combinatorial approach. Heat-treatments were carried out on compositionally graded Ti-xMo samples processed using a rapid throughput laser engineered net shape (LENS) process. The composition space spans 1.5 at% to 6 at% Mo with ageing at 750°C, 650°C and 600°C following a β solution treatment. Three distinct regimes of α morphology and distribution were observed. These are colony-dominated microstructures originating from grain boundary α allotriomorphs, bundles of intragranular α laths, and homogeneously distributed individual fine-scale α laths. Branching of the α precipitates was observed in all these domains in a manner reminiscent of solid-state dendritic growth. The phenomenon is particularly apparent at low volume fractions of α. Similar features are present in a wide variety of alloy compositions. 3-dimensional features of such branched structures have been analysed. Simulation of the branching process by phase field methods incorporating anisotropy in the α/β interface energy and elasticity suggests that it can be initiated at growth ledges present at broad faces of the α laths, driven by the enhancement of the diffusion flux at these steps. The dependence of branching on various parameters such as supersaturation and diffusivity, and microstructural features like ledge height and distribution and the presence of adjacent α variants has been evaluated. |
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Wos |
000722082700001 |
Publication Date |
2021-11-24 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1478-6435 |
ISBN |
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Additional Links |
UA library record; WoS full record |
Impact Factor |
1.505 |
Times cited |
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Open Access |
Not_Open_Access |
Notes |
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Approved |
Most recent IF: 1.505 |
Call Number |
UA @ admin @ c:irua:183616 |
Serial |
6849 |
Permanent link to this record |
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Author |
Madsen, J.; Pennycook, T.J.; Susi, T. |
Title |
ab initio description of bonding for transmission electron microscopy |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Ultramicroscopy |
Abbreviated Journal |
Ultramicroscopy |
Volume |
231 |
Issue ![sorted by Issue field, ascending order (up)](img/sort_asc.gif) |
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Pages |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
The simulation of transmission electron microscopy (TEM) images or diffraction patterns is often required to interpret their contrast and extract specimen features. This is especially true for high-resolution phase-contrast imaging of materials, but electron scattering simulations based on atomistic models are widely used in materials science and structural biology. Since electron scattering is dominated by the nuclear cores, the scattering potential is typically described by the widely applied independent atom model. This approximation is fast and fairly accurate, especially for scanning TEM (STEM) annular dark-field contrast, but it completely neglects valence bonding and its effect on the transmitting electrons. However, an emerging trend in electron microscopy is to use new instrumentation and methods to extract the maximum amount of information from each electron. This is evident in the increasing popularity of techniques such as 4D-STEM combined with ptychography in materials science, and cryogenic microcrystal electron diffraction in structural biology, where subtle differences in the scattering potential may be both measurable and contain additional insights. Thus, there is increasing interest in electron scattering simulations based on electrostatic potentials obtained from first principles, mainly via density functional theory, which was previously mainly required for holography. In this Review, we discuss the motivation and basis for these developments, survey the pioneering work that has been published thus far, and give our outlook for the future. We argue that a physically better justified ab initio description of the scattering potential is both useful and viable for an increasing number of systems, and we expect such simulations to steadily gain in popularity and importance. |
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000744190300006 |
Publication Date |
2021-03-18 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0304-3991 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.843 |
Times cited |
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Open Access |
OpenAccess |
Notes |
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Approved |
Most recent IF: 2.843 |
Call Number |
UA @ admin @ c:irua:183955 |
Serial |
6850 |
Permanent link to this record |
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Author |
Velazco Torrejón, A. |
Title |
Alternative scan strategies for high resolution STEM imaging |
Type |
Doctoral thesis |
Year |
2021 |
Publication |
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Abbreviated Journal |
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Volume |
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Pages |
131 p. |
Keywords |
Doctoral thesis; Electron microscopy for materials research (EMAT) |
Abstract |
Currently, a large variety of materials are studied by transmission electron microscopy (TEM) as it offers the possibility to perform structural and elemental analysis at a local scale. Relatively recent advances in aberration correctors and electron sources allow the instrument to achieve atomic resolution. Along with these advances, a state-of-the-art technology has been reached in TEM. However, the instrument is far from being perfect and imperfections or external sources can make the interpretation of information troublesome. Environmental factors such as acoustic and mechanical vibrations, temperature fluctuations, etc., can induce sample drift and create image distortions. These distortions are enhanced in scanning operation because of the serial acquisition of the information, which are more apparent at atomic resolution as small field of views are imaged. In addition, scanning distortions are induced due to the finite time response of the scan coils. These types of distortions would reduce precision in atomic-scale strain analysis, for instance, in semiconductors. Most of the efforts to correct these distortions are focused on data processing techniques post-acquisition. Another limitation in TEM is beam damage effects. Beam damage arises because of the energy transferred to the sample in electron-sample interactions. In scanning TEM, at atomic resolution, the increased electron charge density (electron dose) carried on a sub-Å size electron probe may aggravate beam damage effects. Soft materials such as zeolites, organic, biological materials, etc., can be destroyed under irradiation limiting the amount of information that can be acquired. Current efforts to circumvent beam damage are mostly based on low electron dose acquisitions and data processing methods to maximize the signal at low dose conditions. In this thesis, a different approach is given to address drift and scanning distortions, as well as beam damage effects. Novel scan strategies are proposed for that purpose, which are shown to substantially overcome these issues compared to the standard scan method in TEM. |
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UA library record |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
Call Number |
UA @ admin @ c:irua:180973 |
Serial |
6852 |
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Author |
Wang, X.; Yao, X.; Schryvers, D.; Verlinden, B.; Wang, G.; Zhao, G.; Van Humbeeck, J.; Kustov, S. |
Title |
Anomalous stress-strain behavior of NiTi shape memory alloy close to the border of superelastic window |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Scripta Materialia |
Abbreviated Journal |
Scripta Mater |
Volume |
204 |
Issue ![sorted by Issue field, ascending order (up)](img/sort_asc.gif) |
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Pages |
114135 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
Abstract |
In this work, we report an anomalous phenomenon on superelastic cycling of NiTi shape memory alloys when deforming at the temperature close to the border of superelastic window. New unexpected effects are found-(i) critical stress for inducing martensite transformation during the second loading cycle is higher than that of the first cycle; ( ii ) the plateau stress of the second cycle decreases to the original level when the strain overcomes the limit of the first cycle; ( iii ) transition from good superelasticity in the first cycle to fully irreversible strain in the second. We propose that defects generated during the first superelastic cycle close to the border of superelastic window impede following stress-induced martensitic transformations, leading to the increase of critical stress beyond yield stress of the B2 matrix, and thus functional fatigue of NiTi alloys. (c) 2021 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. |
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Wos |
000690441400007 |
Publication Date |
2021-07-14 |
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Series Issue |
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Edition |
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ISSN |
1359-6462 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.747 |
Times cited |
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Open Access |
OpenAccess |
Notes |
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Approved |
Most recent IF: 3.747 |
Call Number |
UA @ admin @ c:irua:181658 |
Serial |
6853 |
Permanent link to this record |
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Author |
Safdel, A.; Zarei-Hanzaki, A.; Abedi, H.R.; Pourbabak, S.; Schryvers, D.; Basu, R. |
Title |
Asymmetrical superelastic behavior of thermomechanically processed semi-equiatomic NiTi alloy in tensile and compressive modes of deformation |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Journal Of Alloys And Compounds |
Abbreviated Journal |
J Alloy Compd |
Volume |
878 |
Issue ![sorted by Issue field, ascending order (up)](img/sort_asc.gif) |
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Pages |
160443 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
Abstract |
In the present work two different cold working and annealing schemes were utilized, and the asymmetric superelastic response of thermomechanically processed materials were then assessed through cyclic tensile and compressive modes of deformation. The values of transformation stress, transformation strain, and pseudoelastic strain were measured for each treated and solutionized specimens and the asymmetric response was compared. In the solution annealed state, the difference of these parameters at different deformation modes was negligible due to the weak texture of the material, while for thermomechanically treated ones, development of specific deformation and recrystallization texture components was identified to be one of the underlying reasons of intensified asymmetry. The evolved substructure during the thermomechanical processing also played a substantial role in determining the asymmetric response. The presence of fine grains and dense dislocation substructure could hinder the movement of the transformation front, thus limiting the range of transformation. In tensile mode, the transformation stress was lower, but higher transformation strain was achieved, which was discussed relying on the slip activity in specified oriented grains. The lower transformation strain in compression mode led to lower pseudoelastic strain due to the narrow transformation range which finally degraded superelastic response of the material. (C) 2021 Elsevier B.V. All rights reserved. |
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000660477400005 |
Publication Date |
2021-05-18 |
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Series Issue |
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Edition |
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ISSN |
0925-8388 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.133 |
Times cited |
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Open Access |
OpenAccess |
Notes |
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Approved |
Most recent IF: 3.133 |
Call Number |
UA @ admin @ c:irua:179564 |
Serial |
6855 |
Permanent link to this record |
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Author |
Roegiers, J. |
Title |
Development of combined photocatalytic and active carbon fiber technology for indoor air purification based on Multiphysics models |
Type |
Doctoral thesis |
Year |
2021 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue ![sorted by Issue field, ascending order (up)](img/sort_asc.gif) |
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Pages |
XXX, 197 p. |
Keywords |
Doctoral thesis; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Sustainable Energy, Air and Water Technology (DuEL) |
Abstract |
Exposure to volatile organic compounds (VOCs) remains a major public health concern. Indoor VOC concentrations typically far exceed outdoor levels due to a variety of emission sources and the stringent insulation measures that are imposed today. Many attempts have been made to use photocatalysis for indoor air purification. In an ideal situation, photocatalysis is capable of complete mineralization of VOCs to H2O and CO2, without any byproduct formation. Moreover, the process can take place at standard atmospheric conditions, i.e. ambient temperature and atmospheric pressure. However, successful exploitation is still impeded due to low conversion efficiency, significant pressure loss (and hence a high energy consumption) and byproduct formation. In the first part of this thesis an attempt was made to tackles these problems by designing a novel type of photocatalytic (PCO) reactor. The PCO device consists of a cylindrical vessel filled with TiO2-coated glass tubes and equipped with UV fluorescence lamps. It was investigated in terms of fluid dynamics, coating properties, UV-light distribution and photocatalytic activity. Experimental data was later used to develop and calibrate a Multiphysics model. The model proved to be a useful tool for designing and upscaling the PCO reactor. Consequently, an optimized prototype reactor was constructed and tested according the CEN-EN-16846-1 standard for VOC removal. Although the prototype showed promising results for lab-scale conditions, it struggled with byproduct formation when purifying ppb-level VOCs. In the second part of this thesis, activated carbon adsorption was investigated in order to combine it with photocatalysis. Activated carbon fiber was opted for its fast kinetics, high adsorption capacity and thermo-electrical regeneration. The filter was studied in detail regarding the adsorption of polar and apolar VOCs at indoor air concentration levels and regeneration capabilities. Experimental data was used to develop a Multiphysics model for activated carbon adsorption as well. Consequently, a novel type of ACF filter was developed using the Multiphysics model, which was equipped with electrodes in the tips of the pleats for effective thermal regeneration. In the last part, the combination of both ACF and PCO was studied using a realistic case study. Based on the Multiphysics model, the feasibility of a so-called hybrid air purification device could be investigated. The Multiphysics model shows promising results for this hybrid PCO-ACF system and hence, a demo setup was constructed for future research. |
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UA library record |
Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
Call Number |
UA @ admin @ c:irua:181137 |
Serial |
6860 |
Permanent link to this record |
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Author |
Golovachev, I.B.; Mychinko, M.Y.; Volkova, N.E.; Gavrilova, L.Y.; Raveau, B.; Maignan, A.; Cherepanov, V.A. |
Title |
Effect of cobalt content on the properties of quintuple perovskites Sm₂Ba₃Fe₅-xCoxO₁₅-δ |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Journal Of Solid State Chemistry |
Abbreviated Journal |
J Solid State Chem |
Volume |
301 |
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Pages |
122324 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Quintuple perovskites Sm2Ba3Fe5-xCoxO15-delta = 0.5, 1.0 and 1.5) have been prepared by glycerin-nitrate tech- nique in air. The phase purity was confirmed by XRD. Partial substitution of Co for Fe decreases the oxygen content and thus the mean oxidation state of 3d-metals. It also slightly decreases the thermal expansion coefficient of oxides. Positive value of the Seebeck coefficient confirmed p-type conductivity, though the thermopower decreases as the Co content increases. The temperature dependence of electrical conductivity reveals a maximum at 550-750 degrees C. |
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000684543700028 |
Publication Date |
2021-06-03 |
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ISSN |
0022-4596 |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.299 |
Times cited |
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Open Access |
OpenAccess |
Notes |
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Approved |
Most recent IF: 2.299 |
Call Number |
UA @ admin @ c:irua:181656 |
Serial |
6864 |
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Author |
De wael, A. |
Title |
Model-based quantitative scanning transmission electron microscopy for measuring dynamic structural changes at the atomic scale |
Type |
Doctoral thesis |
Year |
2021 |
Publication |
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Volume |
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Issue ![sorted by Issue field, ascending order (up)](img/sort_asc.gif) |
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Pages |
xiv, 146 p. |
Keywords |
Doctoral thesis; Electron microscopy for materials research (EMAT) |
Abstract |
Nanomaterialen kunnen uiterst interessante eigenschappen vertonen voor een verscheidenheid aan veelbelovende toepassingen, gaande van zonnecrème tot batterijen voor elektrische auto’s. Een nanometer is een miljard keer kleiner dan een meter. Op deze schaal kunnen de materiaaleigenschappen volledig verschillen van bulkmaterialen op grotere schaal. Bovendien hangen de eigenschappen van nanomaterialen sterk af van hun exacte grootte en vorm. Kleine verschillen in de posities van de atomen, in de grootte-orde van een picometer (nog eens duizend maal kleiner dan een nanometer), kunnen de fysische eigenschappen al drastisch beïnvloeden. Daarom is een betrouwbare kwantificering van de atomaire structuur van kritisch belang om de evolutie naar materiaalontwerp mogelijk te maken en inzicht te verwerven in de relatie tussen de fysische eigenschappen en de structuur van nanomaterialen. Daarnaast kan de atomaire structuur van nanomaterialen ook veranderen in de loop van de tijd ten gevolge van verschillende fysische processen. Het onderzoek dat in deze thesis gepresenteerd wordt, maakt het mogelijk om de dynamische structuurveranderingen van nanomaterialen betrouwbaar te kwantificeren op atomaire schaal door gebruik te maken van raster transmissie elektronenmicroscopie (STEM). Ik heb dit gerealiseerd door methodes te ontwikkelen waarmee ik het aantal atomen “achter elkaar” kan tellen in elke atoomkolom van een nanomateriaal, en dit op basis van beelden opgenomen met een elektronenmicroscoop. Een belangrijk verschil met telmethodes voor de analyse van een enkel beeld is het schatten van de kans dat een atoomkolom atomen zal verliezen of bijkrijgen van het ene naar het andere beeld in de tijdreeks. Deze kwantitatieve methode kan het ontrafelen van de tijdsafhankelijke structuur-eigenschappen relatie van een nanomateriaal mogelijk maken, wat uiteindelijk kan leiden tot efficiënter design en productie van nanomaterialen voor innovatieve toepassingen. |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
Call Number |
UA @ admin @ c:irua:179514 |
Serial |
6870 |
Permanent link to this record |
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Author |
Jannis, D. |
Title |
Novel detection schemes for transmission electron microscopy |
Type |
Doctoral thesis |
Year |
2021 |
Publication |
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Issue ![sorted by Issue field, ascending order (up)](img/sort_asc.gif) |
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Pages |
iv, 208 p. |
Keywords |
Doctoral thesis; Electron microscopy for materials research (EMAT) |
Abstract |
Electron microscopy is an excellent tool which provides resolution down to the atomic scale with up to pm precision in locating atoms. The characterization of materials in these length scales is of utmost importance to answer questions in biology, chemistry and material science. The successful implementation of aberration-corrected microscopes made atomic resolution imaging relatively easy, this could give the impression that the development of novel electron microscopy techniques would stagnate and only the application of these instruments as giant magnifying tools would continue. This is of course not true and a multitude of problems still exist in electron microscopy. Two of such issues are discussed below. One of the biggest problems in electron microscopy is the presence of beam damage which occurs due the fact that the highly energetic incoming electrons have sufficient kinetic energy to change the structure of the material. The amount of damage induced depends on the dose, hence minimizing this dose during an experiment is beneficial. This minimizing of the total dose comes at the expense of more noise due to the counting nature of the electrons. For this reason, the implementation of four dimensional scanning transmission electron microscopy (4D STEM) experiments has reduced the total dose needed per acquisition. However, the current cameras used to measure the diffraction patterns are still two orders of magnitude slower than to the conventional STEM methods. Improving the acquisition speed would make the 4D STEM technique more feasible and is of utmost importance for the beam sensitive materials since less dose is used during the acquisition. In TEM there is not only the possibility to perform imaging experiments but also spectroscopic measurements. There are two frequently used methods: electron energy-loss spectroscopy (EELS) and energy dispersive x-ray spectroscopy (EDX). EELS measures the energy-loss spectrum of the incoming electron which gives information on the available excitations in the material providing elemental sensitivity. In EDX, the characteristic x-rays, arising from the decay of an atom which is initially excited due to the incoming electrons, are detected providing similar elemental analysis. Both methods are able to provide comparable elemental information where in certain circumstances one outperforms the other. However, both methods have a detection limit of approximately 100-1000 ppm which is not sufficient for some materials. In this thesis, two novel techniques which can make significant progress for the two problems discussed above. |
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Most recent IF: NA |
Call Number |
UA @ admin @ c:irua:182404 |
Serial |
6872 |
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Author |
Liang, Q.; Yang, D.; Xia, F.; Bai, H.; Peng, H.; Yu, R.; Yan, Y.; He, D.; Cao, S.; Van Tendeloo, G.; Li, G.; Zhang, Q.; Tang, X.; Wu, J. |
Title |
Phase-transformation-induced giant deformation in thermoelectric Ag₂Se semiconductor |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Advanced Functional Materials |
Abbreviated Journal |
Adv Funct Mater |
Volume |
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Pages |
2106938 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
Abstract |
In most semiconducting metal chalcogenides, a large deformation is usually accompanied by a phase transformation, while the deformation mechanism remains largely unexplored. Herein, a phase-transformation-induced deformation in Ag2Se is investigated by in situ transmission electron microscopy, and a new ordered high-temperature phase (named as alpha '-Ag2Se) is identified. The Se-Se bonds are folded when the Ag+-ion vacancies are ordered and become stretched when these vacancies are disordered. Such a stretch/fold of the Se-Se bonds enables a fast and large deformation occurring during the phase transition. Meanwhile, the different Se-Se bonding states in alpha-, alpha '-, beta-Ag2Se phases lead to the formation of a large number of nanoslabs and the high concentration of dislocations at the interface, which flexibly accommodate the strain caused by the phase transformation. This study reveals the atomic mechanism of the deformation in Ag2Se inorganic semiconductors during the phase transition, which also provides inspiration for understanding the phase transition process in other functional materials. |
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000695142800001 |
Publication Date |
2021-09-13 |
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ISSN |
1616-301x |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
12.124 |
Times cited |
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Open Access |
Not_Open_Access |
Notes |
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Approved |
Most recent IF: 12.124 |
Call Number |
UA @ admin @ c:irua:181527 |
Serial |
6879 |
Permanent link to this record |