Force field for realistic molecular dynamics simulations of ZrO2 growth
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23520%2F16%3A43926237" target="_blank" >RIV/49777513:23520/16:43926237 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.commatsci.2015.09.025" target="_blank" >http://dx.doi.org/10.1016/j.commatsci.2015.09.025</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.commatsci.2015.09.025" target="_blank" >10.1016/j.commatsci.2015.09.025</a>
Alternative languages
Result language
angličtina
Original language name
Force field for realistic molecular dynamics simulations of ZrO2 growth
Original language description
The paper deals with the development of an interaction potential for a realistic description of atom-by-atom ZrO2 growth. Owing to the fact that for many metal oxides including ZrO2 only full-charge (Zr+4 and O-2) interaction potentials are available, special attention is paid to the effect of the Zr and O elemental charges. Parameters of the short-range part of the interaction potential leading to experimental lattice parameters and formation energies have been identified in a wide range of elemental charges. Molecular dynamics simulations of ZrO2 growth reveal that the structures grown using the presently available full-charge interaction potentials are in contradiction with an experiment (the atoms have too low coordination numbers). Correct partial charges and potential parameters leading to experimentally relevant structures (with correct coordination numbers) have been identified and used.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
JI - Composite materials
OECD FORD branch
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Result continuities
Project
<a href="/en/project/GJ15-00859Y" target="_blank" >GJ15-00859Y: Design of new functional materials, and pathways for their atom-by-atom preparation, using advanced computer modelling</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
COMPUTATIONAL MATERIALS SCIENCE
ISSN
0927-0256
e-ISSN
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Volume of the periodical
111
Issue of the periodical within the volume
January 2016
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
9
Pages from-to
209-217
UT code for WoS article
000364164400029
EID of the result in the Scopus database
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