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Author | van der Rest, A.; Idrissi, H.; Henry, F.; Favache, A.; Schryvers, D.; Proost, J.; Raskin, J.-P.; Van Overmeere, Q.; Pardoen, T. | ||||
Title | Mechanical behavior of ultrathin sputter deposited porous amorphous Al2O3 films | Type | A1 Journal article | ||
Year | 2017 | Publication | Acta materialia | Abbreviated Journal | Acta Mater |
Volume | 125 | Issue | 125 | Pages | 27-37 |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
Abstract | The determination of the mechanical properties of porous amorphous Al2O3 thin films is essential to address reliability issues in wear-resistant, optical and electronic coating applications. Testing the mechanical properties of Al2O3 films thinner than 200 nm is challenging, and the link between the mechanical behavior and the microstructure of such films is largely unknown. Herein, we report on the elastic and viscoplastic mechanical properties of amorphous Al2O3 thin films synthesized by reactive magnetron sputtering using a combination of internal stress, nanoindentation, and on-chip uniaxial tensile testing, together with mechanical homogenization models to separate the effect of porosity from intrinsic variations of the response of the sound material. The porosity is made of voids with 2e30 nm diameter. The Young's modulus and hardness of the films decrease by a factor of two when the deposition pressure increases from 1.2 to 8 mTorr. The contribution of porosity was found to be small, and a change in the atomic structure of the amorphous Al2O3 matrix is hypothesized to be the main contributing factor. The activation volume associated to the viscoplastic deformation mechanism is around 100 Å3. Differences in the atomic structure of the films could not be revealed by electron diffraction, pointing to a minute effect of atomic arrangement on the elastic properties. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000394201500003 | Publication Date | 2016-12-02 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1359-6454 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 5.301 | Times cited | 5 | Open Access | OpenAccess |
Notes | This work has been funded by the Belgian Science Policy through the IAP 7/21 project. The support of the ‘Fonds Belge pour la Recherche dans l’Industrie et l’Agriculture (FRIA)’ for A.v.d.R. is also gratefully acknowledged, as well as the support of FNRS through the grant PDR T.0122.13 “Mecano”. | Approved | Most recent IF: 5.301 | ||
Call Number | EMAT @ emat @ c:irua:138990 | Serial | 4330 | ||
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Author | Ghidelli, M.; Idrissi, H.; Gravier, S.; Blandin, J.-J.; Raskin, J.-P.; Schryvers, D.; Pardoen, T. | ||||
Title | Homogeneous flow and size dependent mechanical behavior in highly ductile Zr 65 Ni 35 metallic glass films | Type | A1 Journal article | ||
Year | 2017 | Publication | Acta materialia | Abbreviated Journal | Acta Mater |
Volume | 131 | Issue | 131 | Pages | 246-259 |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
Abstract | Motivated by recent studies demonstrating a high strength – high ductility potential of nano-scale metallic glass samples, the mechanical response of freestanding Zr65Ni35 film with sub-micron thickness has been investigated by combining advanced on-chip tensile testing and electron microscopy. Large deformation up to 15% is found for specimen thicknesses below 500 nm with variations depending on specimen size and frame compliance. The deformation is homogenous until fracture, with no evidence of shear banding. The yield stress is doubled when decreasing the specimen cross-section, reaching ~3 GPa for small cross-sections. The fracture strain variation is related to both the stability of the test device and to the specimen size. The study concludes on clear disconnect between the mechanisms controlling the onset of plasticity and the fracture process. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000402343400023 | Publication Date | 2017-03-31 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1359-6454 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 5.301 | Times cited | 42 | Open Access | OpenAccess |
Notes | This work has been funded by the Belgian Science Policy through the IAP 7/21 project. We acknowledge IDS-FunMat for the PhD financial support.We thank the Renatech network and the PTA (Plateforme Technologique Amont) in Grenoble (France) for TFMG deposition facilities. The WINFAB infrastructure at the UCL and the help of R. Vayrette and M. Coulombier for the on-chip tests. H. Idrissi is currently mandated by the Belgian National Fund for Scientific Research (FSR-FNRS). | Approved | Most recent IF: 5.301 | ||
Call Number | EMAT @ emat @ c:irua:142642 | Serial | 4562 | ||
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Author | Hoang, D.-Q.; Korneychuk, S.; Sankaran, K.J.; Pobedinskas, P.; Drijkoningen, S.; Turner, S.; Van Bael, M.K.; Verbeeck, J.; Nicley, S.S.; Haenen, K. | ||||
Title | Direct nucleation of hexagonal boron nitride on diamond : crystalline properties of hBN nanowalls | Type | A1 Journal article | ||
Year | 2017 | Publication | Acta materialia | Abbreviated Journal | Acta Mater |
Volume | 127 | Issue | Pages | 17-24 | |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
Abstract | Hexagonal boron nitride (hBN) nanowalls were deposited by unbalanced radio frequency sputtering on (100)-oriented silicon, nanocrystalline diamond films, and amorphous silicon nitride (Si3N4) membranes. The hBN nanowall structures were found to grow vertically with respect to the surface of all of the substrates. To provide further insight into the nucleation phase and possible lattice distortion of the deposited films, the structural properties of the different interfaces were characterized by transmission electron microscopy. For Si and Si3N4 substrates, turbostratic and amorphous BN phases form a clear transition zone between the substrate and the actual hBN phase of the bulk nanowalls. However, surprisingly, the presence of these phases was suppressed at the interface with a nanocrystalline diamond film, leading to a direct coupling of hBN with the diamond surface, independent of the vertical orientation of the diamond grain. To explain these observations, a growth mechanism is proposed in which the hydrogen terminated surface of the nanocrystalline diamond film leads to a rapid formation of the hBN phase during the initial stages of growth, contrary to the case of Si and Si3N4 substrates. (C) 2017 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. | ||||
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Publisher | Place of Publication | Oxford | Editor | ||
Language | Wos | Publication Date | |||
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1359-6454 | ISBN | Additional Links | UA library record; ; WoS full record; WoS citing articles | |
Impact Factor | 5.301 | Times cited | Open Access | OpenAccess | |
Notes | Approved | Most recent IF: 5.301 | |||
Call Number | UA @ lucian @ c:irua:142398 | Serial | 4645 | ||
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Author | Cautaerts, N.; Delville, R.; Stergar, E.; Schryvers, D.; Verwerft, M. | ||||
Title | Characterization of (Ti,Mo,Cr)C nanoprecipitates in an austenitic stainless steel on the atomic scale | Type | A1 Journal article | ||
Year | 2019 | Publication | Acta materialia | Abbreviated Journal | Acta Mater |
Volume | 164 | Issue | Pages | 90-98 | |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
Abstract | Nanometer sized (Ti,Mo,Cr)C (MX-type) precipitates that grew in a 24% cold worked Ti-stabilized austenitic stainless steel (grade DIN 1.4970, member of the 15-15Ti austenitic stainless steels) after heat treatment were fully characterized with transmission electron microscopy (TEM), probe corrected high angle annular dark field scanning transmission electron microscopy (HR-HAADF STEM), and atom probe tomography (APT). The precipitates shared the cube-on-cube orientation with the matrix and were facetted on {111} planes, yielding octahedral and elongated octahedral shapes. The misfit dislocations were believed to have Burgers vectors a/6<112> which was verified by geometrical phase analysis (GPA) strain mapping of a matrix-precipitate interface. The dislocations were spaced five to seven atomic planes apart, on average slightly wider than expected for the lattice parameters of steel and TiC. Quantitative atom probe tomography analysis of the precipitates showed that precipitates were significantly enriched in Mo, Cr and V, and that they were hypostoichiometric with respect to C. These findings were consistent with a reduced lattice parameter. The precipitates were found primarily on Shockley partial dislocations originating from the original perfect dislocation network. These novel findings could contribute to the understanding of how TiC nanoprecipitates interact with point defects and matrix dislocations. This is essential for the application of these Ti-stabilized steels in high temperature environments or fast spectrum nuclear fission reactors. |
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000456902800008 | Publication Date | 2018-10-11 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1359-6454 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 5.301 | Times cited | 2 | Open Access | Not_Open_Access: Available from 12.10.2020 |
Notes | This work was supported by ENGIE [contract number 2015-AC- 007 e BSUEZ6900]; the U.S. Department of Energy, Office of Nuclear Energy under DOE Idaho Operations Office Contract DE-AC07- 051D14517 as part of a Nuclear Science User Facilities experiment; and by the MYRRHA program in development at SCKCEN, Belgium. Special thanks to Dr. H. Mezerji and Dr. T. Altantzis for the work on the FEI Titan microscope.We also want to thank Ms. J. Burns for the help on the FIB and Dr. Y. Wu at CAES for conducting the APT measurements. | Approved | Most recent IF: 5.301 | ||
Call Number | EMAT @ emat @c:irua:154873UA @ admin @ c:irua:154873 | Serial | 5060 | ||
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Author | Zhang, Z.; Rosalie, J.M.; Medhekar, N.V.; Bourgeois, L. | ||||
Title | Resolving the FCC/HCP interfaces of the \gamma'(Ag2Al) precipitate phase in aluminium | Type | A1 Journal article | ||
Year | 2019 | Publication | Acta materialia | Abbreviated Journal | Acta Mater |
Volume | 174 | Issue | 174 | Pages | 116-130 |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
Abstract | The gamma'(Ag2Al) phase in the Al-Ag alloy system has served as a textbook example for understanding phase transformations, precipitating hexagonal close-packed (HCP) crystals in the face-centred cubic (FCC) aluminium matrix. The gamma' precipitates display fully coherent interfaces at their broad facets and semicoherent interfaces at their edges. Shockley partial dislocations are expected to decorate the semicoherent interface due to the FCC-HCP structural transformation. Determining the exact locations and core structures of interfacial dislocations, however, remains challenging. In this study, we used aberration-corrected scanning transmission electron microscopy and atomistic simulations to re-visit this classical system. We characterised and explained the Ag segregation at coherent interfaces in the early stage of precipitation. For semicoherent interfaces, interfacial dislocations and reconstructions were revealed by bridging advanced microstructure characterisation and atomistic simulations. In particular, we discovered a new FCC/HCP interfacial structure that displays a unique combination of Shockley partial, Lomer-Cottrell and Hirth dislocations that evolve from the known interfacial structure purely composed by Shockley partial dislocations. Our findings show that the FCC-HCP transformation is more complex than hitherto considered, due to the interplay between structure and composition confined at interfaces. (C) 2019 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000474501300011 | Publication Date | 2019-05-18 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1359-6454 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 5.301 | Times cited | 3 | Open Access | |
Notes | ; The authors acknowledge funding from the Australian Research Council (LE0454166, LE110100223), the Victorian State Government and Monash University for instrumentation, and use of the facilities within the Monash Centre for Electron Microscopy. LB and NM acknowledge the financial support of the Australian Research Council (DP150100558). The authors also gratefully acknowledge the computational support from Monash Advanced Research Computing Hybrid, the National Computational Infrastructure and Pawsey Supercomputing Centre. ZZ is thankful to Monash University for a Monash Graduate Scholarship, a Monash International Postgraduate Research Scholarship and a Monash Centre for Electron Microscopy Postgraduate Scholarship. ZZ is indebted to Matthew Weyland for his training in aberration-corrected electron microscopy, Scott Findlay for his help on image simulations, Xiang Gao for alloy casting and Ian Polmear for discussions. ; | Approved | Most recent IF: 5.301 | ||
Call Number | UA @ admin @ c:irua:161192 | Serial | 5395 | ||
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Author | Weng, Y.; Ding, L.; Zhang, Z.; Jia, Z.; Wen, B.; Liu, Y.; Muraishi, S.; Li, Y.; Liu, Q. | ||||
Title | Effect of Ag addition on the precipitation evolution and interfacial segregation for Al-Mg-Si alloy | Type | A1 Journal article | ||
Year | 2019 | Publication | Acta materialia | Abbreviated Journal | Acta Mater |
Volume | 180 | Issue | 180 | Pages | 301-316 |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
Abstract | The effect of Ag addition on the precipitation evolution and interfacial segregation for Al-Mg-Si alloys was systematically investigated by atomic resolution high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM), atom probe tomography (APT) and density functional theory (DFT) calculation. At the early aging stage, Ag atoms could enter clusters and refine the distribution of these clusters. Then, Ag atoms preferentially segregate at the GP zone/alpha-Al and beta ''/alpha-Al interfaces at the peak aging stage by the replacement of Al atoms in FCC matrix. With prolonging aging time, Ag atoms generally incorporate into the interior of beta '' precipitate, facilitating the formation of QP lattice (a hexagonal network of Si atomic columns) and the local symmetry substructures, Ag sub-unit (1) and Ag sub-unit (2). At the over-aged stage, the Ag sub-unit (1) and Ag sub-unit (2) could transform to the beta'(Ag) (i.e. beta'(Ag1) and beta'(Ag2).) and Q'(Ag) unit cells, respectively. All the precipitates at the over-aging stage have a composite and disordered structure due to the coexistence of different unit cells (beta'(Ag1), beta'(Ag2), Q'(Ag) and beta') and the non-periodic arrangement of Ag atoms within the precipitate. In the equilibrium stage, the incorporated Ag atoms in the precipitates release into the alpha-Al matrix as solute atoms or form Ag particles. In general, Ag atoms undergo a process of “segregate at the precipitate/matrix interface -> incorporate into the interior of precipitate -> release into the alpha-Al matrix” during the precipitation for Al-Mg-Si-Ag alloys. Besides, Ag segregation is found at the interfaces of almost all metastable phases (including GP zone, beta '', beta'/beta'(Ag) phase) in Al-Mg-Si-Ag alloys. The Ag segregation at the beta'/alpha-Al interface could increase the length/diameter ratio of beta' phase and thus promote the additional strengthening potential of these alloys. These findings provide a new route for precipitation hardening by promoting the nucleation and morphology evolution of precipitates. (C) 2019 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000495519100028 | Publication Date | 2019-09-12 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1359-6454 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 5.301 | Times cited | Open Access | ||
Notes | Approved | Most recent IF: 5.301 | |||
Call Number | UA @ admin @ c:irua:164641 | Serial | 6295 | ||
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Author | Ghidelli, M.; Orekhov, A.; Bassi, A.L.; Terraneo, G.; Djemia, P.; Abadias, G.; Nord, M.; Béché, A.; Gauquelin, N.; Verbeeck, J.; Raskin, J.-p.; Schryvers, D.; Pardoen, T.; Idrissi, H. | ||||
Title | Novel class of nanostructured metallic glass films with superior and tunable mechanical properties | Type | A1 Journal article | ||
Year | 2021 | Publication | Acta Materialia | Abbreviated Journal | Acta Mater |
Volume | Issue | Pages | 116955 | ||
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
Abstract | A novel class of nanostructured Zr50Cu50 (%at.) metallic glass films with superior and tunable mechanical properties is produced by pulsed laser deposition. The process can be controlled to synthetize a wide range of film microstructures including dense fully amorphous, amorphous embedded with nanocrystals and amorphous nano-granular. A unique dense self-assembled nano-laminated atomic arrangement characterized by alternating Cu-rich and Zr/O-rich nanolayers with different local chemical enrichment and amorphous or amorphous-crystalline composite nanostructure has been discovered, while significant in-plane clustering is reported for films synthetized at high deposition pressures. This unique nanoarchitecture is at the basis of superior mechanical properties including large hardness and elastic modulus up to 10 and 140 GPa, respectively and outstanding total elongation to failure (>9%), leading to excellent strength/ductility balance, which can be tuned by playing with the film architecture. These results pave the way to the synthesis of novel class of engineered nanostructured metallic glass films with high structural performances attractive for a number of applications in microelectronics and coating industry. |
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000670077800004 | Publication Date | 2021-05-12 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1359-6454 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 5.301 | Times cited | 27 | Open Access | OpenAccess |
Notes | H.I. is mandated by the Belgian National Fund for Scientific Research (FSR-FNRS). This work was supported by the Fonds de la Recherche Scientifique – FNRS under Grant T.0178.19 and Grant CDR– J011320F. We acknowledge funding for the direct electron detector used in the 4D stem studies from the Hercules fund 'Direct electron detector for soft matter TEM' from the Flemish Government J.V acknowledges funding from the European Union's Horizon 2020 research and innovation program under grant agreement No 823717 – ESTEEM3. A.O. has received partial funding from the GOA project “Solarpaint” of the University of Antwerp. A.B. and J.V. acknowledge funding through FWO project G093417N ('Compressed sensing enabling low dose imaging in transmission electron microscopy') from the Flanders Research Fund. M.G. and A.L.B acknowledge Chantelle Ekanem for support in PLD depositions. | Approved | Most recent IF: 5.301 | ||
Call Number | EMAT @ emat @c:irua:178142 | Serial | 6761 | ||
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Author | Baral, P.; Orekhov, A.; Dohmen, R.; Coulombier, M.; Raskin, J.P.; Cordier, P.; Idrissi, H.; Pardoen, T. | ||||
Title | Rheology of amorphous olivine thin films characterized by nanoindentation | Type | A1 Journal article | ||
Year | 2021 | Publication | Acta Materialia | Abbreviated Journal | Acta Mater |
Volume | 219 | Issue | Pages | 117257 | |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
Abstract | The rheological properties of amorphous olivine thin films deposited by pulsed laser deposition have been studied based on ambient temperature nanoindentation under constant strain-rate as well as re-laxation conditions. The amorphous olivine films exhibit a viscoelastic-viscoplastic behavior with a significant rate dependency. The strain-rate sensitivity m is equal to similar to 0 . 05 which is very high for silicates, indicating a complex out-of-equilibrium structure. The minimum apparent activation volume determined from nanoindentation experiments corresponds to Mg and Fe atomic metallic sites in the (Mg,Fe)(2)SiO4 crystalline lattice. The ambient temperature creep behavior of the amorphous olivine films differs very much from the one of single crystal olivine. This behavior directly connects to the recent demonstration of the activation of grain boundary sliding in polycrystalline olivine following grain boundary amorphization under high-stress. (C) 2021 The Authors. Published by Elsevier Ltd on behalf of Acta Materialia Inc. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000706867800004 | Publication Date | 2021-08-19 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1359-6454 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 5.301 | Times cited | Open Access | OpenAccess | |
Notes | Approved | Most recent IF: 5.301 | |||
Call Number | UA @ admin @ c:irua:182592 | Serial | 6882 | ||
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Author | Yang, M.; Orekhov, A.; Hu, Z.-Y.; Feng, M.; Jin, S.; Sha, G.; Li, K.; Samaee, V.; Song, M.; Du, Y.; Van Tendeloo, G.; Schryvers, D. | ||||
Title | Shearing and rotation of β'' and β' precipitates in an Al-Mg-Si alloy under tensile deformation : in-situ and ex-situ studies | Type | A1 Journal article | ||
Year | 2021 | Publication | Acta Materialia | Abbreviated Journal | Acta Mater |
Volume | 220 | Issue | Pages | 117310 | |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
Abstract | The interaction between dislocations and nano-precipitates during deformation directly influences hardening response of precipitation-strengthening metals such as Al-Mg-Si alloys. However, how coherent and semi-coherent nano-precipitates accommodate external deformation applied to an Al alloy remains to be elucidated. In-situ tensile experiments in a transmission electron microscope (TEM) were conducted to study the dynamic process of dislocations cutting through coherent needle-like beta '' precipitates with diameters of 3 similar to 8 nm. Comprehensive investigations using in-situ, ex-situ TEM and atom probe tomography uncovered that beta '' precipitates were firstly sheared into small fragments, and then the rotation of the fragments, via sliding along precipitate/matrix interfaces, destroyed their initially coherent interface with the Al matrix. In contrast, semi-coherent beta' precipitates with sizes similar to beta '' were more difficult to be fragmented and accumulation of dislocations at the interface increased interface misfit between beta' and the Al matrix. Consequently, beta' precipitates could basically maintain their needle-like shape after the tensile deformation. This research gains new insights into the interaction between nano-precipitates and dislocations. (C) 2021 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000705535300005 | Publication Date | 2021-09-12 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1359-6454 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 5.301 | Times cited | Open Access | OpenAccess | |
Notes | Approved | Most recent IF: 5.301 | |||
Call Number | UA @ admin @ c:irua:182528 | Serial | 6884 | ||
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Author | Hendrickx, M.; Paulus, A.; Kirsanova, M.A.; Van Bael, M.K.; Abakumov, A.M.; Hardy, A.; Hadermann, J. | ||||
Title | The influence of synthesis method on the local structure and electrochemical properties of Li-rich/Mn-rich NMC cathode materials for Li-Ion batteries | Type | A1 Journal article | ||
Year | 2022 | Publication | Nanomaterials | Abbreviated Journal | Nanomaterials-Basel |
Volume | 12 | Issue | 13 | Pages | 2269-18 |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
Abstract | Electrochemical energy storage plays a vital role in combating global climate change. Nowadays lithium-ion battery technology remains the most prominent technology for rechargeable batteries. A key performance-limiting factor of lithium-ion batteries is the active material of the positive electrode (cathode). Lithium- and manganese-rich nickel manganese cobalt oxide (LMR-NMC) cathode materials for Li-ion batteries are extensively investigated due to their high specific discharge capacities (>280 mAh/g). However, these materials are prone to severe capacity and voltage fade, which deteriorates the electrochemical performance. Capacity and voltage fade are strongly correlated with the particle morphology and nano- and microstructure of LMR-NMCs. By selecting an adequate synthesis strategy, the particle morphology and structure can be controlled, as such steering the electrochemical properties. In this manuscript we comparatively assessed the morphology and nanostructure of LMR-NMC (Li1.2Ni0.13Mn0.54Co0.13O2) prepared via an environmentally friendly aqueous solution-gel and co-precipitation route, respectively. The solution-gel (SG) synthesized material shows a Ni-enriched spinel-type surface layer at the {200} facets, which, based on our post-mortem high-angle annual dark-field scanning transmission electron microscopy and selected-area electron diffraction analysis, could partly explain the retarded voltage fade compared to the co-precipitation (CP) synthesized material. In addition, deviations in voltage fade and capacity fade (the latter being larger for the SG material) could also be correlated with the different particle morphology obtained for both materials. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000824547500001 | Publication Date | 2022-07-01 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2079-4991 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 5.3 | Times cited | Open Access | Not_Open_Access | |
Notes | Approved | Most recent IF: 5.3 | |||
Call Number | UA @ admin @ c:irua:189591 | Serial | 7098 | ||
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Author | Shaw, P.; Vanraes, P.; Kumar, N.; Bogaerts, A. | ||||
Title | Possible Synergies of Nanomaterial-Assisted Tissue Regeneration in Plasma Medicine: Mechanisms and Safety Concerns | Type | A1 Journal article | ||
Year | 2022 | Publication | Nanomaterials | Abbreviated Journal | Nanomaterials-Basel |
Volume | 12 | Issue | 19 | Pages | 3397 |
Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Cold atmospheric plasma and nanomedicine originally emerged as individual domains, but are increasingly applied in combination with each other. Most research is performed in the context of cancer treatment, with only little focus yet on the possible synergies. Many questions remain on the potential of this promising hybrid technology, particularly regarding regenerative medicine and tissue engineering. In this perspective article, we therefore start from the fundamental mechanisms in the individual technologies, in order to envision possible synergies for wound healing and tissue recovery, as well as research strategies to discover and optimize them. Among these strategies, we demonstrate how cold plasmas and nanomaterials can enhance each other’s strengths and overcome each other’s limitations. The parallels with cancer research, biotechnology and plasma surface modification further serve as inspiration for the envisioned synergies in tissue regeneration. The discovery and optimization of synergies may also be realized based on a profound understanding of the underlying redox- and field-related biological processes. Finally, we emphasize the toxicity concerns in plasma and nanomedicine, which may be partly remediated by their combination, but also partly amplified. A widespread use of standardized protocols and materials is therefore strongly recommended, to ensure both a fast and safe clinical implementation. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000866927800001 | Publication Date | 2022-09-28 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2079-4991 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 5.3 | Times cited | Open Access | OpenAccess | |
Notes | This research was funded by the Methusalem Grant of UAntwerp, and the Department of Biotechnology (DBT) Ramalingaswami Re-entry Fellowship (BT/RLF/Re-entry/27/2019), as well as the Science and Engineering Research Board (SERB), Core Research Grant (CRG/2021/001935), Department of Science and Technology, India. | Approved | Most recent IF: 5.3 | ||
Call Number | PLASMANT @ plasmant @c:irua:191493 | Serial | 7108 | ||
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Author | McNaughton, B.; Pinto, N.; Perali, A.; Milošević, M.V. | ||||
Title | Causes and consequences of ordering and dynamic phases of confined vortex rows in superconducting nanostripes | Type | A1 Journal article | ||
Year | 2022 | Publication | Nanomaterials | Abbreviated Journal | Nanomaterials-Basel |
Volume | 12 | Issue | 22 | Pages | 4043-18 |
Keywords | A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) | ||||
Abstract | Understanding the behaviour of vortices under nanoscale confinement in superconducting circuits is important for the development of superconducting electronics and quantum technologies. Using numerical simulations based on the Ginzburg-Landau theory for non-homogeneous superconductivity in the presence of magnetic fields, we detail how lateral confinement organises vortices in a long superconducting nanostripe, presenting a phase diagram of vortex configurations as a function of the stripe width and magnetic field. We discuss why the average vortex density is reduced and reveal that confinement influences vortex dynamics in the dissipative regime under sourced electrical current, mapping out transitions between asynchronous and synchronous vortex rows crossing the nanostripe as the current is varied. Synchronous crossings are of particular interest, since they cause single-mode modulations in the voltage drop along the stripe in a high (typically GHz to THz) frequency range. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000887683200001 | Publication Date | 2022-11-18 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2079-4991 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 5.3 | Times cited | 2 | Open Access | OpenAccess |
Notes | Approved | Most recent IF: 5.3 | |||
Call Number | UA @ admin @ c:irua:192731 | Serial | 7286 | ||
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Author | Volders, J.; Elen, K.; Raes, A.; Ninakanti, R.; Kelchtermans, A.-S.; Sastre, F.; Hardy, A.; Cool, P.; Verbruggen, S.W.; Buskens, P.; Van Bael, M.K. | ||||
Title | Sunlight-powered reverse water gas shift reaction catalysed by plasmonic Au/TiO₂ nanocatalysts : effects of Au particle size on the activity and selectivity | Type | A1 Journal article | ||
Year | 2022 | Publication | Nanomaterials | Abbreviated Journal | Nanomaterials-Basel |
Volume | 12 | Issue | 23 | Pages | 4153-13 |
Keywords | A1 Journal article; Engineering sciences. Technology; Laboratory of adsorption and catalysis (LADCA); Sustainable Energy, Air and Water Technology (DuEL) | ||||
Abstract | This study reports the low temperature and low pressure conversion (up to 160 °C, p = 3.5 bar) of CO2 and H2 to CO using plasmonic Au/TiO2 nanocatalysts and mildly concentrated artificial sunlight as the sole energy source (up to 13.9 kW·m-2 = 13.9 suns). To distinguish between photothermal and non-thermal contributors, we investigated the impact of the Au nanoparticle size and light intensity on the activity and selectivity of the catalyst. A comparative study between P25 TiO2-supported Au nanocatalysts of a size of 6 nm and 16 nm displayed a 15 times higher activity for the smaller particles, which can only partially be attributed to the higher Au surface area. Other factors that may play a role are e.g., the electronic contact between Au and TiO2 and the ratio between plasmonic absorption and scattering. Both catalysts displayed ≥84% selectivity for CO (side product is CH4). Furthermore, we demonstrated that the catalytic activity of Au/TiO2 increases exponentially with increasing light intensity, which indicated the presence of a photothermal contributor. In dark, however, both Au/TiO2 catalysts solely produced CH4 at the same catalyst bed temperature (160 °C). We propose that the difference in selectivity is caused by the promotion of CO desorption through charge transfer of plasmon generated charges (as a non-thermal contributor). | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000896093900001 | Publication Date | 2022-11-24 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2079-4991 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 5.3 | Times cited | Open Access | OpenAccess | |
Notes | Approved | Most recent IF: 5.3 | |||
Call Number | UA @ admin @ c:irua:191843 | Serial | 7341 | ||
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Author | Shi, P.; Chen, L.; Quinn, B.K.; Yu, K.; Miao, Q.; Guo, X.; Lian, M.; Gielis, J.; Niklas, K.J. | ||||
Title | A simple way to calculate the volume and surface area of avian eggs | Type | A1 Journal article | ||
Year | 2023 | Publication | Annals of the New York Academy of Sciences | Abbreviated Journal | |
Volume | 1524 | Issue | 1 | Pages | 118-131 |
Keywords | A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) | ||||
Abstract | Egg geometry can be described using Preston's equation, which has seldom been used to calculate egg volume (V) and surface area (S) to explore S versus V scaling relationships. Herein, we provide an explicit re-expression of Preston's equation (designated as EPE) to calculate V and S, assuming that an egg is a solid of revolution. The side (longitudinal) profiles of 2221 eggs of six avian species were digitized, and the EPE was used to describe each egg profile. The volumes of 486 eggs from two avian species predicted by the EPE were compared with those obtained using water displacement in graduated cylinders. There was no significant difference in V using the two methods, which verified the utility of the EPE and the hypothesis that eggs are solids of revolution. The data also indicated that V is proportional to the product of egg length (L) and maximum width (W) squared. A 2/3-power scaling relationship between S and V for each species was observed, that is, S is proportional to (LW2)(2/3). These results can be extended to describe the shapes of the eggs of other species to study the evolution of avian (and perhaps reptilian) eggs. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000975679400001 | Publication Date | 2023-04-28 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0077-8923; 1749-6632 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 5.2 | Times cited | Open Access | OpenAccess | |
Notes | Approved | Most recent IF: 5.2; 2023 IF: 4.706 | |||
Call Number | UA @ admin @ c:irua:196724 | Serial | 8827 | ||
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Author | Panzic, I.; Mandic, V.; Mangalam, J.; Rath, T.; Radovanovic-Peric, F.; Gaboardi, M.; De Coen, B.; Bals, S.; Schrenker, N. | ||||
Title | In-situ structural degradation study of quadruple-cation perovskite solar cells with nanostructured charge transfer layer | Type | A1 Journal article | ||
Year | 2023 | Publication | Ceramics international | Abbreviated Journal | |
Volume | 49 | Issue | 14b | Pages | 24475-24486 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | We investigated the structural stability of perovskite solar cells (PSCs) in n-i-p configuration comprising a rubidium-caesium-methylammonium-formamidinium (Rb-Cs-MA-FA) lead iodide/bromide perovskite absorber, interfaced with nanostructured ZnO-nanorod (NR) or mesostructured (MS) TiO2 electron transfer layers (ETL). An in-situ setup was established comprising synchrotron grazing incidence diffraction (GID) and Raman spectroscopy as a function of temperature under ambient and isothermal conditions; measurements of current-voltage (IV) characteristics and electron microscopic investigations were conducted discretely.The aging of the solar cells was performed at ambient conditions or at elevated temperatures directly in the in -situ measurement setup. The diffraction depth profiling results point to different degradation rates for different ETLs; moreover, electron microscopy and atomic force microscopy, as well as energy dispersive spectroscopy clarified surface conditions in terms of the extent of the degradation. Scanning transmission electron microscopy of lamellas, derived by dual beam microscopy, revealed that the origin of the degradation lay in the ETL/ absorber interface. For the case of the nanostructured zincite, the perovskite absorber contained many voids, leading to the conclusion that the investigated quadruple perovskite absorber showed limited compatibility with ZnO NR ETL due to a higher number of defects. Morphological defects promoted the absorber degradation and nullified the advantages initially achieved by nanostructuring. The exchange of the ZnO NR ETL with MS TiO2 improved the stability parameters of the absorber layer. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 001021057200001 | Publication Date | 2022-12-25 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0272-8842; 1873-3956 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 5.2 | Times cited | Open Access | OpenAccess | |
Notes | This work has been funded by the projects PZS-2019-02-1555 PV-WALL in Research Cooperability Program of the Croatian Science Foundation funded by the European Union from the European Social Fund under the Operational Programme Efficient Human Resources 2014-2020 (perovskite solar cells) , UIP-2019-04-2367 SLIPPERY SLOPE of the Croatian Science Foundation (nanostructured titania and zincite constituents) , KK.01.2.1.02.0316 “ The development of the technical solution for energy saving using VIS -transparent or semi-transparent and IR-reflective thin-films” by the European Regional Development Fund (ERDF) (characterisation of thin-films) , 20190571 and 20190516 at Elettra Synchrotron, ICM-2019-13220 in Ernst Mach program of the OeAD-GmbH, and E210900588 in the EUSMI program. The group of prof Gregor Trimmel of the ICTM, NAWI Graz, the beam- line scientists of the MCX beamline of the Elettra synchrotron, and FIB- STEM researchers of the Faculty of Science, University of Antwerp, are gratefully acknowledged for collaboration and instrument access. The financial sustenance of the University of Zagreb is gratefully acknowledged. | Approved | Most recent IF: 5.2; 2023 IF: 2.986 | ||
Call Number | UA @ admin @ c:irua:197806 | Serial | 8885 | ||
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Author | Muguerra, H.; Pescheux, A.-C.; Meledin, A.; Van Tendeloo, G.; Soubeyroux, J.-L. | ||||
Title | A La2−xGdxZr2O7layer deposited by chemical solution: a promising seed layer for the fabrication of high Jcand low cost coated conductors | Type | A1 Journal article | ||
Year | 2015 | Publication | Journal of materials chemistry C : materials for optical and electronic devices | Abbreviated Journal | J Mater Chem C |
Volume | 3 | Issue | 3 | Pages | 11766-11772 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | We deposited La2-xGdxZr2O7 seed layers by a chemical solution method on a Ni-5%W substrate to study the influence of these layers on the growth process of a 60 nm-thick La2Zr2O7 layer. We measured the performances of these new buffer layers integrated in a coated conductor with a 300 nm-thick Y0.5Gd0.5Ba2Cu3O7-x layer. For the seed layers{,} we considered two different gadolinium contents (x = 0.2 and x = 0.8) and three different thicknesses for these compositions (20 nm{,} 40 nm{,} and 60 nm). The most promising buffer layer stacks are those with 20 nm of the La1.8Gd0.2Zr2O7 layer or La1.2Gd0.8Zr2O7. Indeed the La2-xGdxZr2O7/La2Zr2O7 films are highly textured{,} similar to a 100 nm-thick La2Zr2O7 layer{,} but their roughness is four times lower. Moreover they contain less and smaller pores in the seed layer than a pure La2Zr2O7 layer. The surface of La2Zr2O7 is also homogenous and crystalline with an orientation deviation from the ideal ?011? (100) direction below 10[degree]. With the 20 nm La2-xGdxZr2O7 seed layers we obtain in the coated conductors an efficiently textured transfer with no gradual degradation from the substrate throughout the superconducting layer. The highest Tc and Jc values are achieved with the La1.8Gd0.2Zr2O7 layer and are{,} respectively{,} 91 K and 1.4 MA cm-2. This trend seems to be due to an improvement of the surface quality of the Ni5%W substrate by the addition of a thin seed layer. Our results offer the potential of the La2-xGdxZr2O7 seed layers as promising alternatives for the classic Ni-5%W/LZO/CeO2/YBCO architectures. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000364826000024 | Publication Date | 2015-10-21 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2050-7526;2050-7534; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 5.256 | Times cited | 4 | Open Access | |
Notes | This work was performed within the framework of the EUROTAPES project (FP7-NMP.2011.2.2-1 Grant no. 280438), funded by the European Union. The authors also thank L. Porcar and P. Chometon for superconducting transition temperature and critical current density measurements and P. Odier for fruitful discussion. | Approved | Most recent IF: 5.256; 2015 IF: 4.696 | ||
Call Number | c:irua:130181 | Serial | 3968 | ||
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Author | Struzzi, C.; Erbahar, D.; Scardamaglia, M.; Amati, M.; Gregoratti, L.; Lagos; Van Tendeloo, G.; Snyders, R.; Ewels, C.; Bittencourt, C. | ||||
Title | Selective decoration of isolated carbon nanotubes by potassium evaporation : scanning photoemission microscopy and density functional theory | Type | A1 Journal article | ||
Year | 2015 | Publication | Journal of materials chemistry C : materials for optical and electronic devices | Abbreviated Journal | J Mater Chem C |
Volume | 3 | Issue | 3 | Pages | 2518-2527 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Site selective doping of aligned carbon nanostructures represents a promising approach for their implementation in actual devices. In the present work we report on alkali metals decoration on low density vertically aligned carbon nanotubes, disclosing the possibility of engineering site selective depositions of potassium atoms on the carbon systems. Photoemission measurements were combined with microscopy demonstrating the effective spatial control of alkali deposition. The changes of electronic structures of locally doped carbon regions were studied by exploiting the ability of the scanning photoemission microscopy technique. From the analysis of experimental data supported by theoretical calculations, we show the tuning of the charge transfer from potassium to carbon atoms belonging to neighboring nanotubes or along the same tube structure. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000350984200011 | Publication Date | 2014-12-30 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2050-7526;2050-7534; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 5.256 | Times cited | 6 | Open Access | |
Notes | Approved | Most recent IF: 5.256; 2015 IF: 4.696 | |||
Call Number | c:irua:125496 | Serial | 2963 | ||
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Author | Bretos, I.; Schneller, T.; Falter, M.; Baecker, M.; Hollmann, E.; Woerdenweber, R.; Molina-Luna, L.; Van Tendeloo, G.; Eibl, O. | ||||
Title | Solution-derived YBa2Cu3O7-\delta (YBCO) superconducting films with BaZrO3 (BZO) nanodots based on reverse micelle stabilized nanoparticles | Type | A1 Journal article | ||
Year | 2015 | Publication | Journal of materials chemistry C : materials for optical and electronic devices | Abbreviated Journal | J Mater Chem C |
Volume | 3 | Issue | 3 | Pages | 3971-3979 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Superconducting YBa2Cu3O7-delta (YBCO) films with artificial BaZrO3 (BZO) nanodots were prepared using a chemical solution deposition method involving hybrid solutions composed of trifluoroacetate-based YBCO precursors and reverse micelle stabilized BZO nanoparticle dispersions. Microemulsion-mediated synthesis was used to obtain nano-sized (similar to 12 nm) and mono-dispersed BZO nanoparticles that preserve their features once introduced into the YBCO solution, as revealed by dynamic light scattering. Phase pure, epitaxial YBCO films with randomly oriented BZO nanodots distributed over their whole microstructure were grown from the hybrid solutions on (100) LaAlO3 substrates. The morphology of the YBCO-BZO nanocomposite films was strongly influenced by the amount of nanoparticles incorporated into the system, with contents ranging from 5 to 40 mol%. Scanning electron microscopy showed a high density of isolated second-phase defects consisting of BZO nanodots in the nanocomposite film with 10 mol% of BZO. Furthermore, a direct observation and quantitative analysis of lattice defects in the form of interfacial edge dislocations directly induced by the BZO nanodots was evidenced by transmission electron microscopy. The superconducting properties (77 K) of the YBCO films improved considerably by the presence of such nanodots, which seem to enhance the morphology of the sample and therefore the intergranular critical properties. The incorporation of preformed second-phase defects (here, BZO) during the growth of the superconducting phase is the main innovation of this novel approach for the all-solution based low-cost fabrication of long-length coated conductors. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000352870400018 | Publication Date | 2015-03-06 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2050-7526; 2050-7534 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 5.256 | Times cited | 19 | Open Access | |
Notes | This work was supported by the German Federal Ministry of Economics and Technology (BMWi) contract no. 0327433A (project ELSA). L. Molina-Luna and G. Van Tendeloo acknowledge funding from the European Research Council (ERC grant no. 24691-COUNTATOMS). The authors gratefully acknowledge J. Dornseiffer for the support with preparation of the microemulsions for the BZO nanoparticles; G. Wasse for the SEM images; and T. Po¨ssinger for the preparation of the artwork. Eurotape | Approved | Most recent IF: 5.256; 2015 IF: 4.696 | ||
Call Number | UA @ lucian @ c:irua:132575 | Serial | 4245 | ||
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Author | Çakir, D.; Sevik, C.; Peeters, F.M. | ||||
Title | Engineering electronic properties of metal-MoSe2 interfaces using self-assembled monolayers | Type | A1 Journal article | ||
Year | 2014 | Publication | Journal of materials chemistry C : materials for optical and electronic devices | Abbreviated Journal | J Mater Chem C |
Volume | 2 | Issue | 46 | Pages | 9842-9849 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Metallic contacts are critical components of electronic devices and the presence of a large Schottky barrier is detrimental for an optimal device operation. Here, we show by using first-principles calculations that a self-assembled monolayer (SAM) of polar molecules between the metal electrode and MoSe2 monolayer is able to convert the Schottky contact into an almost Ohmic contact. We choose -CH3 and -CF3 terminated short-chain alkylthiolate (i.e. SCH3 and fluorinated alkylthiolates (SCF3)) based SAMs to test our approach. We consider both high (Au) and low (Sc) work function metals in order to thoroughly elucidate the role of the metal work function. In the case of Sc, the Fermi level even moves into the conduction band of the MoSe2 monolayer upon SAM insertion between the metal surface and the MoSe2 monolayer, and hence possibly switches the contact type from Schottky to Ohmic. The usual Fermi level pinning at the metal-transition metal dichalcogenide (TMD) contact is shown to be completely removed upon the deposition of a SAM. Systematic analysis indicates that the work function of the metal surface and the energy level alignment between the metal electrode and the TMD monolayer can be tuned significantly by using SAMs as a buffer layer. These results clearly indicate the vast potential of the proposed interface engineering to modify the physical and chemical properties of MoSe2. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000344998700007 | Publication Date | 2014-10-16 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2050-7526;2050-7534; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 5.256 | Times cited | 22 | Open Access | |
Notes | ; Part of this work is supported by the Flemish Science Foundation (FWO-VI) and the Methusalem foundation of the Flemish Government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). D. C. is supported by a FWO Pegasus-short Marie Curie Fellowship. C. S. acknowledges the support from Scientific and Technological Research Council of Turkey (TUBITAK 113F096), Anadolu University (BAP-1306F281, -1404F158) and Turkish Academy of Science (TUBA). ; | Approved | Most recent IF: 5.256; 2014 IF: 4.696 | ||
Call Number | UA @ lucian @ c:irua:122157 | Serial | 1046 | ||
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Author | Shan, L.; Punniyakoti, S.; Van Bael, M.J.; Temst, K.; Van Bael, M.K.; Ke, X.; Bals, S.; Van Tendeloo, G.; D'Olieslaeger, M.; Wagner, P.; Haenen, K.; Boyen, H.G.; | ||||
Title | Homopolymers as nanocarriers for the loading of block copolymer micelles with metal salts : a facile way to large-scale ordered arrays of transition-metal nanoparticles | Type | A1 Journal article | ||
Year | 2014 | Publication | Journal of materials chemistry C : materials for optical and electronic devices | Abbreviated Journal | J Mater Chem C |
Volume | 2 | Issue | 4 | Pages | 701-707 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | A new and facile approach is presented for generating quasi-regular patterns of transition metal-based nanoparticles on flat substrates exploiting polystyrene-block-poly2vinyl pyridine (PS-b-P2VP) micelles as intermediate templates. Direct loading of such micellar nanoreactors by polar transition metal salts in solution usually results in nanoparticle ensembles exhibiting only short range order accompanied by broad distributions of particle size and inter-particle distance. Here, we demonstrate that the use of P2VP homopolymers of appropriate length as molecular carriers to transport precursor salts into the micellar cores can significantly increase the degree of lateral order within the final nanoparticle arrays combined with a decrease in spreading in particle size. Thus, a significantly extended range of materials is now available which can be exploited to study fundamental properties at the transition from clusters to solids by means of well-organized, well-separated, size-selected metal and metal oxide nanostructures. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000329069900015 | Publication Date | 2013-11-12 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2050-7526;2050-7534; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 5.256 | Times cited | 5 | Open Access | Not_Open_Access |
Notes | FWO projects G.0456.12; 50 G.0346.09N; Methusalem project "NANO | Approved | Most recent IF: 5.256; 2014 IF: 4.696 | ||
Call Number | UA @ lucian @ c:irua:113734 | Serial | 1489 | ||
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Author | Vasiliev, R.B.; Babynina, A.V.; Maslova, O.A.; Rumyantseva, M.N.; Ryabova, L.I.; Dobrovolsky, A.A.; Drozdov, K.A.; Khokhlov, D.R.; Abakumov, A.M.; Gaskov, A.M. | ||||
Title | Photoconductivity of nanocrystalline SnO2 sensitized with colloidal CdSe quantum dots | Type | A1 Journal article | ||
Year | 2013 | Publication | Journal of materials chemistry C : materials for optical and electronic devices | Abbreviated Journal | J Mater Chem C |
Volume | 1 | Issue | 5 | Pages | 1005-1010 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | A highly reproducible photoresponse is observed in nanocrystalline SnO2 thick films sensitized with CdSe quantum dots. The effect of the SnO2 matrix microstructure on the photoconductivity kinetics and photoresponse amplitude is demonstrated. The photoresponse of the sensitized SnO2 thick films reaches more than two orders of magnitude under illumination with the wavelength of the excitonic transition of the quantum dots. Long-term photoconductivity kinetics and photoresponse dependence on illumination intensity reveal power-law behavior inherent to the disordered nature of SnO2. The photoconductivity of the samples rises with the coarsening of the granular structure of the SnO2 matrix. At the saturation region, the photoresponse amplitude remains stable under 10(4) pulses of illumination switching, demonstrating a remarkably high stability. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000314803600016 | Publication Date | 2012-11-14 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2050-7526;2050-7534; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 5.256 | Times cited | 13 | Open Access | |
Notes | Approved | Most recent IF: 5.256; 2013 IF: NA | |||
Call Number | UA @ lucian @ c:irua:107705 | Serial | 2610 | ||
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Author | Spreitzer, M.; Egoavil, R.; Verbeeck, J.; Blank, D.H.A.; Rijnders, G. | ||||
Title | Pulsed laser deposition of SrTiO3 on a H-terminated Si substrate | Type | A1 Journal article | ||
Year | 2013 | Publication | Journal of materials chemistry C : materials for optical and electronic devices | Abbreviated Journal | J Mater Chem C |
Volume | 1 | Issue | 34 | Pages | 5216-5222 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Interfacing oxides with silicon is a long-standing problem related to the integration of multifunctional oxides with semiconductor devices and the replacement of SiO2 with high-k gate oxides. In our study, pulsed laser deposition was used to prepare a SrTiO3 (STO) thin film on a H-terminated Si substrate. The main purpose of our work was to verify the ability of H-termination against the oxidation of Si during the PLD process and to analyze the resulting interfaces. In the first part of the study, the STO was deposited directly on the Si, leading to the formation of a preferentially textured STO film with a (100) orientation. In the second part, SrO was used as a buffer layer, which enabled the partial epitaxial growth of STO with STO(110)parallel to Si(100) and STO[001]parallel to Si[001]. The change in the growth direction induced by the application of a SrO buffer was governed by the formation of a SrO(111) intermediate layer and subsequently by the minimization of the lattice misfit between the STO and the SrO. Under the investigated conditions, approximately 10 nm thick interfacial layers formed between the STO and the Si due to reactions between the deposited material and the underlying H-terminated Si. In the case of direct STO deposition, SiOx formed at the interface with the silicon, while in the case when SrO was used as a buffer, strontium silicate grew directly on the silicon, which improves the growth quality of the uppermost STO. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000322911900005 | Publication Date | 2013-07-12 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2050-7526;2050-7534; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 5.256 | Times cited | 23 | Open Access | |
Notes | Ifox; Esteem2; Vortex; Countatoms; esteem2jra3 ECASJO; | Approved | Most recent IF: 5.256; 2013 IF: NA | ||
Call Number | UA @ lucian @ c:irua:110798UA @ admin @ c:irua:110798 | Serial | 2739 | ||
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Author | Heyne, M.H.; Chiappe, D.; Meersschaut, J.; Nuytten, T.; Conard, T.; Bender, H.; Huyghebaert, C.; Radu, I.P.; Caymax, M.; de Marneffe, J.F.; Neyts, E.C.; De Gendt, S.; | ||||
Title | Multilayer MoS2 growth by metal and metal oxide sulfurization | Type | A1 Journal article | ||
Year | 2016 | Publication | Journal of materials chemistry C : materials for optical and electronic devices | Abbreviated Journal | J Mater Chem C |
Volume | 4 | Issue | 4 | Pages | 1295-1304 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | We investigated the deposition of MoS2 multilayers on large area substrates. The pre-deposition of metal or metal oxide with subsequent sulfurization is a promising technique to achieve layered films. We distinguish a different reaction behavior in metal oxide and metallic films and investigate the effect of the temperature, the H2S/H-2 gas mixture composition, and the role of the underlying substrate on the material quality. The results of the experiments suggest a MoS2 growth mechanism consisting of two subsequent process steps. At first, the reaction of the sulfur precursor with the metal or metal oxide occurs, requiring higher temperatures in the case of metallic film compared to metal oxide. At this stage, the basal planes assemble towards the diffusion direction of the reaction educts and products. After the sulfurization reaction, the material recrystallizes and the basal planes rearrange parallel to the substrate to minimize the surface energy. Therefore, substrates with low roughness show basal plane assembly parallel to the substrate. These results indicate that the substrate character has a significant impact on the assembly of low dimensional MoS2 films. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000370723300020 | Publication Date | 2016-01-05 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2050-7526; 2050-7534 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 5.256 | Times cited | Open Access | ||
Notes | Approved | Most recent IF: 5.256 | |||
Call Number | UA @ lucian @ c:irua:132327 | Serial | 4211 | ||
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Author | Heyne, M.H.; de Marneffe, J.-F.; Nuytten, T.; Meersschaut, J.; Conard, T.; Caymax, M.; Radu, I.; Delabie, A.; Neyts, E.C.; De Gendt, S. | ||||
Title | The conversion mechanism of amorphous silicon to stoichiometric WS2 | Type | A1 Journal article | ||
Year | 2018 | Publication | Journal of materials chemistry C : materials for optical and electronic devices | Abbreviated Journal | J Mater Chem C |
Volume | 6 | Issue | 15 | Pages | 4122-4130 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | The deposition of ultra-thin tungsten films and their related 2D chalcogen compounds on large area dielectric substrates by gas phase reactions is challenging. The lack of nucleation sites complicates the adsorption of W-related precursors and subsequent sulfurization usually requires high temperatures. We propose here a technique in which a thin solid amorphous silicon film is used as reductant for the gas phase precursor WF6 leading to the conversion to metallic W. The selectivity of the W conversion towards the underlying dielectric surfaces is demonstrated. The role of the Si surface preparation, the conversion temperature, and Si thickness on the formation process is investigated. Further, the in situ conversion of the metallic tungsten into thin stoichiometric WS2 is achieved by a cyclic approach based on WF6 and H2S pulses at the moderate temperature of 450 1C, which is much lower than usual oxide sulfurization processes. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000430538000036 | Publication Date | 2018-03-20 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2050-7526 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 5.256 | Times cited | 4 | Open Access | OpenAccess |
Notes | This work was supported throughout a strategic fundamental research grant for M. H. by the agency Flanders innovation & entrepreneurship (VLAIO). | Approved | Most recent IF: 5.256 | ||
Call Number | PLASMANT @ plasmant @c:irua:150968 | Serial | 4921 | ||
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Author | Iyikanat, F.; Yagmurcukardes, M.; Senger, R.T.; Sahin, H. | ||||
Title | Tuning electronic and magnetic properties of monolayer \alpha-RuCl3 by in-plane strain | Type | A1 Journal article | ||
Year | 2018 | Publication | Journal of materials chemistry C : materials for optical and electronic devices | Abbreviated Journal | J Mater Chem C |
Volume | 6 | Issue | 8 | Pages | 2019-2025 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | By employing density functional theory-based methods, the structural, vibrational, electronic, and magnetic properties of monolayer -RuCl3 were investigated. It was demonstrated that ferromagnetic (FM) and zigzag-antiferromagnetic (ZZ-AFM) spin orders in the material have very close total energies with the latter being the ground state. We found that each Ru atom possesses a magnetic moment of 0.9 (B) and the material exhibits strong magnetic anisotropy. While both phases exhibit indirect gaps, the FM phase is a magnetic semiconductor and the ZZ-AFM phase is a non-magnetic semiconductor. The structural stability of the material was confirmed by phonon calculations. Moreover, dynamical analysis revealed that the magnetic order in the material can be monitored via Raman measurements of the crystal structure. In addition, the magnetic ground state of the material changes from ZZ-AFM to FM upon certain applied strains. Valence and conduction band-edges of the material vary considerably under in-plane strains. Owing to the stable lattice structure and unique and controllable magnetic properties, monolayer -RuCl3 is a promising material in nanoscale device applications. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000426483800015 | Publication Date | 2018-01-22 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2050-7526; 2050-7534 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 5.256 | Times cited | 16 | Open Access | |
Notes | ; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H. S. acknowledges financial support from TUBITAK under project number 116C073. H. S. also acknowledges support from Bilim Akademisi-The Science Academy, Turkey, under the BAGEP program. ; | Approved | Most recent IF: 5.256 | ||
Call Number | UA @ lucian @ c:irua:149900UA @ admin @ c:irua:149900 | Serial | 4952 | ||
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Author | Volykhov, A.A.; Sanchez-Barriga, J.; Batuk, M.; Callaert, C.; Hadermann, J.; Sirotina, A.P.; Neudachina, V.S.; Belova, A.I.; Vladimirova, N.V.; Tamm, M.E.; Khmelevsky, N.O.; Escudero, C.; Perez-Dieste, V.; Knop-Gericke, A.; Yashina, L.V. | ||||
Title | Can surface reactivity of mixed crystals be predicted from their counterparts? A case study of (Bi1-xSbx)2Te3 topological insulators | Type | A1 Journal article | ||
Year | 2018 | Publication | Journal of materials chemistry C : materials for optical and electronic devices | Abbreviated Journal | J Mater Chem C |
Volume | 6 | Issue | 33 | Pages | 8941-8949 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | The behavior of ternary mixed crystals or solid solutions and its correlation with the properties of their binary constituents is of fundamental interest. Due to their unique potential for application in future information technology, mixed crystals of topological insulators with the spin-locked, gapless states on their surfaces attract huge attention of physicists, chemists and material scientists. (Bi1-xSbx)(2)Te-3 solid solutions are among the best candidates for spintronic applications since the bulk carrier concentration can be tuned by varying x to obtain truly bulk-insulating samples, where the topological surface states largely contribute to the transport and the realization of the surface quantum Hall effect. As this ternary compound will be evidently used in the form of thin-film devices its chemical stability is an important practical issue. Based on the atomic resolution HAADF-TEM and EDX data together with the XPS results obtained both ex situ and in situ, we propose an atomistic picture of the mixed crystal reactivity compared to that of its binary constituents. We find that the surface reactivity is determined by the probability of oxygen attack on the Te-Sb bonds, which is directly proportional to the number of Te atoms bonded to at least one Sb atom. The oxidation mechanism includes formation of an amorphous antimony oxide at the very surface due to Sb diffusion from the first two quintuple layers, electron tunneling from the Fermi level of the crystal to oxygen, oxygen ion diffusion to the crystal, and finally, slow Te oxidation to the +4 oxidation state. The oxide layer thickness is limited by the electron transport, and the overall process resembles the Cabrera-Mott mechanism in metals. These observations are critical not only for current understanding of the chemical reactivity of complex crystals, but also to improve the performance of future spintronic devices based on topological materials. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000443279300007 | Publication Date | 2018-07-20 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2050-7526; 2050-7534 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 5.256 | Times cited | 3 | Open Access | Not_Open_Access |
Notes | ; The authors acknowledge financial support within the bilateral program "Russian-German Laboratory at BESSY II''. We thank Helmholtz-Zentrum Berlin for granting access to the beamlines RGBL, UE112-PGM2a and ISISS. Support of ALBA staff during measurements at the CIRCE beamline is gratefully acknowledged. We thank Dr Ivan Bobrikov for support in the XRD measurements and Daria Tsukanova for the participation in crystal preparation and XPS measurements. A. Volykhov thanks RSF (grant 18-73-00248) for financial support. A. I. Belova acknowledges support from the G-RISC Centre of Excellence. The work was supported by Helmholtz Gemeinschaft (Grant No. HRJRG-408) and RFBR (grant 14-03-31518). J. H. and C. C. acknowledge support from the University of Antwerp through the BOF grant 31445. ; | Approved | Most recent IF: 5.256 | ||
Call Number | UA @ lucian @ c:irua:153647 | Serial | 5080 | ||
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Author | Tan, X.; McCabe, E.E.; Orlandi, F.; Manuel, P.; Batuk, M.; Hadermann, J.; Deng, Z.; Jin, C.; Nowik, I.; Herber, R.; Segre, C.U.; Liu, S.; Croft, M.; Kang, C.-J.; Lapidus, S.; Frank, C.E.; Padmanabhan, H.; Gopalan, V.; Wu, M.; Li, M.-R.; Kotliar, G.; Walker, D.; Greenblatt, M. | ||||
Title | MnFe0.5Ru0.5O3 : an above-room-temperature antiferromagnetic semiconductor | Type | A1 Journal article | ||
Year | 2019 | Publication | Journal of materials chemistry C : materials for optical and electronic devices | Abbreviated Journal | J Mater Chem C |
Volume | 7 | Issue | 3 | Pages | 509-522 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | A transition-metal-only MnFe0.5Ru0.5O3 polycrystalline oxide was prepared by a reaction of starting materials MnO, MnO2, Fe2O3, RuO2 at 6 GPa and 1873 K for 30 minutes. A combination of X-ray and neutron powder diffraction refinements indicated that MnFe0.5Ru0.5O3 adopts the corundum (alpha-Fe2O3) structure type with space group R (3) over barc, in which all metal ions are disordered. The centrosymmetric nature of the MnFe0.5Ru0.5O3 structure is corroborated by transmission electron microscopy, lack of optical second harmonic generation, X-ray absorption near edge spectroscopy, and Mossbauer spectroscopy. X-ray absorption near edge spectroscopy of MnFe0.5Ru0.5O3 showed the oxidation states of Mn, Fe, and Ru to be 2+/3+, 3+, and similar to 4+, respectively. Resistivity measurements revealed that MnFe0.5Ru0.5O3 is a semiconductor. Magnetic measurements and magnetic structure refinements indicated that MnFe0.5Ru0.5O3 orders antiferromagnetically around 400 K, with magnetic moments slightly canted away from the c axis. Fe-57 Mossbauer confirmed the magnetic ordering and Fe3+ (S = 5/2) magnetic hyperfine splitting. First principles calculations are provided to understand the electronic structure more thoroughly. A comparison of synthesis and properties of MnFe0.5Ru0.5O3 and related corundum Mn2BB'O-6 derivatives is discussed. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000458780300004 | Publication Date | 2018-11-27 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2050-7526; 2050-7534 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 5.256 | Times cited | 1 | Open Access | Not_Open_Access |
Notes | ; M. G. thanks the NSF-DMR-1507252 grant of the United States. X. T. was supported by the “Center for Computational Design of Functional Strongly Correlated Materials and Theoretical Spectroscopy'' under DOE Grant No. DE-FOA-0001276. G. K. and C. J. K. were supported by the Air Force Office of Scientific Research. MRCAT operations are supported by the Department of Energy and the MRCAT member institutions. EEM is grateful to the Leverhulme Trust (RPG-2017-362). M. R. Li and M. X. Wu are supported by the ”One Thousand Youth Talents'' Program of China. Use of the Advanced Photon Source at Argonne National Laboratory was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. Part of this research used the ISS, 8-ID and TES, 8-BM beamlines at the National Synchrotron Light Source II (NSLS-II), a U.S. Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Brookhaven National Laboratory under Contract No. DE-SC0012704. Without the valuable aid/support of the NSLS-II staff scientists Eli Stavitski, Klaus Attenkofer, and Paul Northrup this phase of the work could not have been performed. The work at IOPCAS was supported by NSF & MOST of China through research projects. H. R. and V. G. acknowledge NSF-MRSEC Center for Nanoscale Science at Penn State through the grant number DMR-1420620. The authors would like to thank Ms Jean Hanley at Lamont-Doherty Earth Observatory in Columbia University for making the high-pressure assemblies. The authors acknowledge the science and technology facility council (STFC) UK for the provision of neutron beam time. The authors would like to thank Daniel Nye for help on the Rigaku SmartLab X-ray diffractometer instrument in the Materials Characterization Laboratory at the ISIS Neutron and Muon Source. ; | Approved | Most recent IF: 5.256 | ||
Call Number | UA @ admin @ c:irua:157564 | Serial | 5264 | ||
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Author | Fuoco, T.; Cuartero, M.; Parrilla, M.; García-Guzmán, J.J.; Crespo, G.A.; Finne-Wistrand, A. | ||||
Title | Capturing the real-time hydrolytic degradation of a library of biomedical polymers by combining traditional assessment and electrochemical sensors | Type | A1 Journal article | ||
Year | 2021 | Publication | Biomacromolecules | Abbreviated Journal | Biomacromolecules |
Volume | 22 | Issue | 2 | Pages | 949-960 |
Keywords | A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) | ||||
Abstract | We have developed an innovative methodology to overcome the lack of techniques for real-time assessment of degradable biomedical polymers at physiological conditions. The methodology was established by combining polymer characterization techniques with electrochemical sensors. The in vitro hydrolytic degradation of a series of aliphatic polyesters was evaluated by following the molar mass decrease and the mass loss at different incubation times while tracing pH and l-lactate released into the incubation media with customized miniaturized electrochemical sensors. The combination of different analytical approaches provided new insights into the mechanistic and kinetics aspects of the degradation of these biomedical materials. Although molar mass had to reach threshold values for soluble oligomers to be formed and specimens’ resorption to occur, the pH variation and l-lactate concentration were direct evidence of the resorption of the polymers and indicative of the extent of chain scission. Linear models were found for pH and released l-lactate as a function of mass loss for the l-lactide-based copolymers. The methodology should enable the sequential screening of degradable polymers at physiological conditions and has potential to be used for preclinical material’s evaluation aiming at reducing animal tests. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | Publication Date | 2021-01-27 | ||
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1525-7797 | ISBN | Additional Links | UA library record | |
Impact Factor | 5.246 | Times cited | Open Access | OpenAccess | |
Notes | Approved | Most recent IF: 5.246 | |||
Call Number | UA @ admin @ c:irua:175296 | Serial | 7575 | ||
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Author | Bal, K.M.; Neyts, E.C. | ||||
Title | Merging Metadynamics into Hyperdynamics: Accelerated Molecular Simulations Reaching Time Scales from Microseconds to Seconds | Type | A1 Journal article | ||
Year | 2015 | Publication | Journal of chemical theory and computation | Abbreviated Journal | J Chem Theory Comput |
Volume | 11 | Issue | 11 | Pages | 4545-4554 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | The hyperdynamics method is a powerful tool to simulate slow processes at the atomic level. However, the construction of an optimal hyperdynamics potential is a task that is far from trivial. Here, we propose a generally applicable implementation of the hyperdynamics algorithm, borrowing two concepts from metadynamics. First, the use of a collective variable (CV) to represent the accelerated dynamics gives the method a very large flexibility and simplicity. Second, a metadynamics procedure can be used to construct a suitable history-dependent bias potential on-the-fly, effectively turning the algorithm into a self-learning accelerated molecular dynamics method. This collective variable-driven hyperdynamics (CVHD) method has a modular design: both the local system properties on which the bias is based, as well as the characteristics of the biasing method itself, can be chosen to match the needs of the considered system. As a result, system-specific details are abstracted from the biasing algorithm itself, making it extremely versatile and transparent. The method is tested on three model systems: diffusion on the Cu(001) surface and nickel-catalyzed methane decomposition, as examples of reactive processes with a bond-length-based CV, and the folding of a long polymer-like chain, using a set of dihedral angles as a CV. Boost factors up to 109, corresponding to a time scale of seconds, could be obtained while still accurately reproducing correct dynamics. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000362921700004 | Publication Date | 2015-09-02 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1549-9618 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 5.245 | Times cited | 41 | Open Access | |
Notes | K.M.B. is funded as Ph.D. fellow (aspirant) of the FWOFlanders (Fund for Scientific Research-Flanders), Grant No. 11 V8915N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), funded by the Hercules Foundation and the Flemish Government−Department EWI. | Approved | Most recent IF: 5.245; 2015 IF: 5.498 | ||
Call Number | c:irua:128183 | Serial | 3991 | ||
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Author | Neyts, E.C.; Thijsse, B.J.; Mees, M.J.; Bal, K.M.; Pourtois, G. | ||||
Title | Establishing uniform acceptance in force biased Monte Carlo simulations | Type | A1 Journal article | ||
Year | 2012 | Publication | Journal of chemical theory and computation | Abbreviated Journal | J Chem Theory Comput |
Volume | 8 | Issue | 6 | Pages | 1865-1869 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Uniform acceptance force biased Monte Carlo (UFMC) simulations have previously been shown to be a powerful tool to simulate atomic scale processes, enabling one to follow the dynamical path during the simulation. In this contribution, we present a simple proof to demonstrate that this uniform acceptance still complies with the condition of detailed balance, on the condition that the characteristic parameter lambda = 1/2 and that the maximum allowed step size is chosen to be sufficiently small. Furthermore, the relation to Metropolis Monte Carlo (MMC) is also established, and it is shown that UFMC reduces to MMC by choosing the characteristic parameter lambda = 0 [Rao, M. et al. Mol. Phys. 1979, 37, 1773]. Finally, a simple example compares the UFMC and MMC methods. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000305092400002 | Publication Date | 2012-05-16 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1549-9618;1549-9626; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 5.245 | Times cited | 20 | Open Access | |
Notes | Approved | Most recent IF: 5.245; 2012 IF: 5.389 | |||
Call Number | UA @ lucian @ c:irua:99090 | Serial | 1082 | ||
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