| Records |
| Author |
Mees, M.J.; Pourtois, G.; Neyts, E.C.; Thijsse, B.J.; Stesmans, A. |
| Title |
Uniform-acceptance force-bias Monte Carlo method with time scale to study solid-state diffusion |
Type |
A1 Journal article |
| Year |
2012 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| Volume |
85 |
Issue |
13 |
Pages |
134301-134301,9 |
Keywords  |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
Monte Carlo (MC) methods have a long-standing history as partners of molecular dynamics (MD) to simulate the evolution of materials at the atomic scale. Among these techniques, the uniform-acceptance force-bias Monte Carlo (UFMC) method [ G. Dereli Mol. Simul. 8 351 (1992)] has recently attracted attention [ M. Timonova et al. Phys. Rev. B 81 144107 (2010)] thanks to its apparent capacity of being able to simulate physical processes in a reduced number of iterations compared to classical MD methods. The origin of this efficiency remains, however, unclear. In this work we derive a UFMC method starting from basic thermodynamic principles, which leads to an intuitive and unambiguous formalism. The approach includes a statistically relevant time step per Monte Carlo iteration, showing a significant speed-up compared to MD simulations. This time-stamped force-bias Monte Carlo (tfMC) formalism is tested on both simple one-dimensional and three-dimensional systems. Both test-cases give excellent results in agreement with analytical solutions and literature reports. The inclusion of a time scale, the simplicity of the method, and the enhancement of the time step compared to classical MD methods make this method very appealing for studying the dynamics of many-particle systems. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000302290500001 |
Publication Date |
2012-04-03 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.836 |
Times cited |
31 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 3.836; 2012 IF: 3.767 |
| Call Number |
UA @ lucian @ c:irua:97160 |
Serial |
3809 |
| Permanent link to this record |
| |
|
| |
| Author |
Dzhurakhalov, A.A.; Atanasov, I.; Hou, M. |
| Title |
Calculation of binary and ternary metallic immiscible clusters with icosahedral structures |
Type |
A1 Journal article |
| Year |
2008 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| Volume |
|
Issue |
|
Pages |
115415 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
Recently, core-shell Ag-Co, Ag-Cu, and “onionlike” Cu-Co equilibrium configurations were predicted in the case of isolated face centered cubic (fcc) bimetallic clusters, and three shell onionlike configurations were predicted in the case of ternary metallic clusters with spherical and truncated octahedral morphologies. In the present paper, immiscible binary CuCo and ternary AgCuCo clusters with icosahedral structures are studied as functions of their size and composition. Clusters studied are formed by 13, 55, 147, 309, and 561 atoms corresponding to the five smallest possible closed shell icosahedral structures. An embedded atom model potential is used to describe their cohesion. Equilibrium configurations are investigated by means of Metropolis Monte Carlo free energy minimization in the (NPT) canonical ensemble. Most simulations are achieved at 10 and 300 K. The effect of temperature on segregation ordering is systematically investigated. Selected cases are used to identify the effect of size and composition on melting. In contrast with fcc clusters, homogeneous onionlike configurations of binary clusters are not predicted. When it is allowed by the composition, a complete outer shell is formed by Cu in binary Cu-Co clusters and by Ag in ternary Ag-Cu-Co clusters. Depending on temperature, Co may precipitate into decahedral groups under the Cu vertices of the icosahedra in binary clusters, while the Co-Cu configuration in ternary clusters drastically depends on the Ag coating. Despite the multicomponent character of the clusters and the immiscibility of the species forming them, for most compositions and sizes, equilibrium structures remain close to perfectly icosahedral at 10 K as well as at 300 K. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
| Language |
|
Wos |
000254542800167 |
Publication Date |
2008-03-11 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1098-0121; 1550-235x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.836 |
Times cited |
11 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 3.836; 2008 IF: 3.322 |
| Call Number |
UA @ lucian @ c:irua:104033 |
Serial |
4517 |
| Permanent link to this record |
| |
|
| |
| Author |
de de Meux, A.J.; Pourtois, G.; Genoe, J.; Heremans, P. |
| Title |
Origin of the apparent delocalization of the conduction band in a high-mobility amorphous semiconductor |
Type |
A1 Journal article |
| Year |
2017 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
| Volume |
29 |
Issue |
25 |
Pages |
255702 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
In this paper, we show that the apparent delocalization of the conduction band reported from first-principles simulations for the high-mobility amorphous oxide semiconductor InGaZnO4 (a-IGZO) is an artifact induced by the periodic conditions imposed to the model. Given a sufficiently large unit-cell dimension (over 40 angstrom), the conduction band becomes localized. Such a model size is up to four times the size of commonly used models for the study of a-IGZO. This finding challenges the analyses done so far on the nature of the defects and on the interpretation of numerous electrical measurements. In particular, we re-interpret the meaning of the computed effective mass reported so far in literature. Our finding also applies to materials such as SiZnSnO, ZnSnO, InZnSnO, In2O3 or InAlZnO4 whose models have been reported to display a fully delocalized conduction band in the amorphous phase. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
London |
Editor |
|
| Language |
|
Wos |
000402434900002 |
Publication Date |
2017-02-15 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0953-8984 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.649 |
Times cited |
5 |
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: 2.649 |
| Call Number |
UA @ lucian @ c:irua:144183 |
Serial |
4676 |
| Permanent link to this record |
| |
|
| |
| Author |
Bakalov, P.; Esfahani, D.N.; Covaci, L.; Peeters, F.M.; Tempere, J.; Locquet, J.-P. |
| Title |
Electric-field-driven Mott metal-insulator transition in correlated thin films : an inhomogeneous dynamical mean-field theory approach |
Type |
A1 Journal article |
| Year |
2016 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| Volume |
93 |
Issue |
93 |
Pages |
165112 |
| Keywords |
A1 Journal article; Theory of quantum systems and complex systems; Condensed Matter Theory (CMT) |
| Abstract |
Simulations are carried out based on the dynamical mean-field theory (DMFT) in order to investigate the properties of correlated thin films for various values of the chemical potential, temperature, interaction strength, and applied transverse electric field. Application of a sufficiently strong field to a thin film at half filling leads to the appearance of conducting regions near the surfaces of the film, whereas in doped slabs the application of a field leads to a conductivity enhancement on one side of the film and a gradual transition to the insulating state on the opposite side. In addition to the inhomogeneous DMFT, a local density approximation (LDA) is considered in which the particle density n, quasiparticle residue Z, and spectral weight at the Fermi level A(ω=0) of each layer are approximated by a homogeneous bulk environment. A systematic comparison between the two approaches reveals that the less expensive LDA results are in good agreement with the DMFT approach, except close to the metal-to-insulator transition points and in the layers immediately at the film surfaces. LDA values for n are overall more reliable than those for Z and A(ω=0). The hysteretic behavior (memory effect) characteristic of the bulk doping driven Mott transition persists in the slab. |
| Address |
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| Corporate Author |
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Thesis |
|
| Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
| Language |
|
Wos |
000373572700002 |
Publication Date |
2016-04-09 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1098-0121; 1550-235x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.836 |
Times cited |
5 |
Open Access |
|
| Notes |
; This work was partially funded by the Flemish Fund for Scientific Research (FWO Belgium) under FWO Grant No. G.0520.10 and the joint FWF (Austria)-FWO Grant No. GOG6616N, and by the SITOGA FP7 project. Most of the calculations were performed on KU Leuven's ThinKing HPC cluster provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government-department EWI. ; |
Approved |
Most recent IF: 3.836 |
| Call Number |
UA @ lucian @ c:irua:132872 |
Serial |
4167 |
| Permanent link to this record |
| |
|
| |
| Author |
Klimin, S.N.; Tempère, J.; Misko, V.R.; Wouters, M. |
| Title |
Finite-temperature Wigner solid and other phases of ripplonic polarons on a helium film |
Type |
A1 Journal article |
| Year |
2016 |
Publication |
European physical journal : B : condensed matter and complex systems |
Abbreviated Journal |
Eur Phys J B |
| Volume |
89 |
Issue |
89 |
Pages |
172 |
| Keywords |
A1 Journal article; Theory of quantum systems and complex systems; Condensed Matter Theory (CMT) |
| Abstract |
Electrons on liquid helium can form different phases depending on density, and temperature. Also the electron-ripplon coupling strength influences the phase diagram, through the formation of so-called “ripplonic polarons”, that change how electrons are localized, and that shifts the transition between the Wigner solid and the liquid phase. We use an all-coupling, finite-temperature variational method to study the formation of a ripplopolaron Wigner solid on a liquid helium film for different regimes of the electron-ripplon coupling strength. In addition to the three known phases of the ripplopolaron system (electron Wigner solid, polaron Wigner solid, and electron fluid), we define and identify a fourth distinct phase, the ripplopolaron liquid. We analyse the transitions between these four phases and calculate the corresponding phase diagrams. This reveals a reentrant melting of the electron solid as a function of temperature. The calculated regions of existence of the Wigner solid are in agreement with recent experimental data. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
Berlin |
Editor |
|
| Language |
|
Wos |
000391225200001 |
Publication Date |
2016-07-28 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1434-6028 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
1.461 |
Times cited |
1 |
Open Access |
|
| Notes |
; We thank A.S. Mishchenko and D.G. Rees for valuable discussions. This research has been supported by the Flemish Research Foundation (FWO-Vl), Project Nos. G.0115.12N, G.0119.12N, G.0122.12N, G.0429.15N, by the Scientific Research Network of the Research Foundation-Flanders, WO.033.09N, and by the Research Fund of the University of Antwerp. ; |
Approved |
Most recent IF: 1.461 |
| Call Number |
UA @ lucian @ c:irua:140351 |
Serial |
4454 |
| Permanent link to this record |
| |
|
| |
| Author |
Croitoru, M.D.; Gladilin, V.N.; Fomin, V.M.; Devreese, J.T.; Kemerink, M.; Koenraad, P.M.; Sauthoff, K.; Wolter, J.H. |
| Title |
Electroluminescence spectra of an STM-tip-induced quantum dot |
Type |
A1 Journal article |
| Year |
2003 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| Volume |
68 |
Issue |
|
Pages |
195307,1-12 |
| Keywords |
A1 Journal article; Theory of quantum systems and complex systems; Condensed Matter Theory (CMT); Electron microscopy for materials research (EMAT) |
| Abstract |
|
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
| Language |
|
Wos |
000187163000075 |
Publication Date |
2003-11-12 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0163-1829;1095-3795; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.836 |
Times cited |
4 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 3.836; 2003 IF: NA |
| Call Number |
UA @ lucian @ c:irua:44290 |
Serial |
902 |
| Permanent link to this record |
| |
|
| |
| Author |
Maeyens, A.; Tempère, J. |
| Title |
Magnetohydrodynamic properties of incompressible Meissner fluids |
Type |
A1 Journal article |
| Year |
2007 |
Publication |
European physical journal : B : condensed matter and complex systems |
Abbreviated Journal |
Eur Phys J B |
| Volume |
58 |
Issue |
2 |
Pages |
231-236 |
| Keywords |
A1 Journal article; Theory of quantum systems and complex systems; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Berlin |
Editor |
|
| Language |
|
Wos |
000249312600002 |
Publication Date |
2007-09-07 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1434-6028;1434-6036; |
ISBN |
|
Additional Links |
UA library record; WoS full record |
| Impact Factor |
1.461 |
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 1.461; 2007 IF: 1.356 |
| Call Number |
UA @ lucian @ c:irua:65552 |
Serial |
1919 |
| Permanent link to this record |
| |
|
| |
| Author |
Michel, K.H.; Copley, J.R.D. |
| Title |
Orientational mode coupling, diffuse scattering, and the order-disorder phase transition in solid C60 |
Type |
A3 Journal article |
| Year |
1997 |
Publication |
Zeitschrift für Physik: B: condensed matter and quanta |
Abbreviated Journal |
|
| Volume |
103 |
Issue |
|
Pages |
369-376 |
| Keywords |
A3 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
|
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
Berlin |
Editor |
|
| Language |
|
Wos |
A1997XL52100005 |
Publication Date |
0000-00-00 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0340-224x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
21 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ lucian @ c:irua:21181 |
Serial |
2517 |
| Permanent link to this record |
| |
|
| |
| Author |
Xu, W.; Peeters, F.M.; Devreese, J.T. |
| Title |
The hot electron distribution of two-dimensional electrons in a polar semiconductor at zero temperature |
Type |
A3 Journal article |
| Year |
1991 |
Publication |
Journal of physics: C: condensed matter |
Abbreviated Journal |
|
| Volume |
3 |
Issue |
|
Pages |
1783-1791 |
| Keywords |
A3 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems |
| 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 |
A1991FE35700009 |
Publication Date |
0000-00-00 |
| 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 |
|
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
1 |
Open Access |
|
| Notes |
|
Approved |
no |
| Call Number |
UA @ lucian @ c:irua:948 |
Serial |
1490 |
| Permanent link to this record |
| |
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| |
| Author |
Aguiar, J.A.; Roa-Rojas, J.; Parra Vargas, C.A.; Landinez Tellez, D.A.; Corredor Bohorquez, L.T.; Shanenko, A.; Jardim, R.F.; Peeters, F. |
| Title |
Preface |
Type |
Editorial |
| Year |
2014 |
Publication |
Physica: B : condensed matter |
Abbreviated Journal |
Physica B |
| Volume |
455 |
Issue |
|
Pages |
1-2 |
| Keywords |
Editorial; Condensed Matter Theory (CMT) |
| Abstract |
|
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
Elsevier science bv |
Place of Publication |
Amsterdam |
Editor |
|
| Language |
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Wos |
000344239200001&DestLinkType=CitingArticles&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7 |
Publication Date |
2014-05-15 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0921-4526; |
ISBN |
|
Additional Links |
UA library record; WoS citing articles; WoS full record |
| Impact Factor |
1.386 |
Times cited |
|
Open Access |
|
| Notes |
; ; |
Approved |
Most recent IF: 1.386; 2014 IF: 1.319 |
| Call Number |
UA @ lucian @ c:irua:121191 |
Serial |
2696 |
| Permanent link to this record |
| |
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| |
| Author |
Berdiyorov, G.R.; Milošević, M.V.; Peeters, F.M. |
| Title |
Reply to “Comment on 'Vortices induced in a superconducting loop by asymmetric kinetic inductance and their detection in transport measurements' ” |
Type |
Editorial |
| Year |
2014 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| Volume |
90 |
Issue |
5 |
Pages |
056502 |
| Keywords |
Editorial; Condensed Matter Theory (CMT) |
| Abstract |
Our calculations, within known limitations of Ginzburg-Landau theory, are fully correct and valid for transport phenomena in asymmetric mesoscopic superconductors, deep in the superconducting state. We deemed the experiments of Burlakov et al. [JETP Lett. 86, 517 (2007)] relevant and important to mention in the general context of our paper since the observed shifts in the oscillations of different quantities are qualitatively similar, even though those measurements are performed close to the superconducting-normal state transition in the so-called Little-Parks regime. |
| 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 |
000341266400006 |
Publication Date |
2014-08-28 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.836 |
Times cited |
1 |
Open Access |
|
| Notes |
; ; |
Approved |
Most recent IF: 3.836; 2014 IF: 3.736 |
| Call Number |
UA @ lucian @ c:irua:119256 |
Serial |
2876 |
| Permanent link to this record |
| |
|
| |
| Author |
Barbiellini, B.; Kuriplach, J.; Saniz, R. |
| Title |
Study of rechargeable batteries using advanced spectroscopic and computational techniques |
Type |
Editorial |
| Year |
2021 |
Publication |
Condensed Matter |
Abbreviated Journal |
|
| Volume |
6 |
Issue |
3 |
Pages |
26 |
| Keywords |
Editorial; Electron microscopy for materials research (EMAT) |
| Abstract |
Improving the efficiency and longevity of energy storage systems based on Li- and Na-ion rechargeable batteries presents a major challenge. The main problems are essentially capacity loss and limited cyclability. These effects are due to a hierarchy of factors spanning various length and time scales, interconnected in a complex manner. As a consequence, and in spite of several decades of research, a proper understanding of the ageing process has remained somewhat elusive. In recent years, however, combinations of advanced spectroscopy techniques and first-principles simulations have been applied with success to tackle this problem. In this Special Issue, we are pleased to present a selection of articles that, by precisely applying these methods, unravel key aspects of the reduction-oxidation reaction and intercalation processes. Furthermore, the approaches presented provide improvements to standard diagnostic and characterisation techniques, enabling the detection of possible Li-ion flow bottlenecks causing the degradation of capacity and cyclability. |
| 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 |
000699368400001 |
Publication Date |
2021-07-26 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2410-3896 |
ISBN |
|
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:181630 |
Serial |
6890 |
| Permanent link to this record |
