Force field for realistic molecular dynamics simulations of TiO2 growth
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23520%2F17%3A43931601" target="_blank" >RIV/49777513:23520/17:43931601 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.commatsci.2017.03.024" target="_blank" >http://dx.doi.org/10.1016/j.commatsci.2017.03.024</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.commatsci.2017.03.024" target="_blank" >10.1016/j.commatsci.2017.03.024</a>
Alternative languages
Result language
angličtina
Original language name
Force field for realistic molecular dynamics simulations of TiO2 growth
Original language description
The paper deals with the development and subsequent testing of a Buckingham interaction potential which allows one to correctly describe the atom-by-atom growth of TiO2. Contrary to the most frequent procedures of the interaction potential development, correct coordination numbers which the potential leads to in an open surface growth are included amongst the criteria of success. First, parameters describing the short-range interaction have been fitted in order to achieve correct lattice parameters and formation energies in a wide range of Ti and O elemental charges. Next, growth simulations of amorphous TiO2 have been performed in order to investigate and quantify the relationship between the elemental charges and the preferred coordination numbers. The interaction potential which leads to the most experimentally relevant structures (in terms of coordination numbers) has been identified. This potential was further tested by growth simulations of crystalline TiO2.
Czech name
—
Czech description
—
Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
20506 - Coating and films
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
2017
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
—
Volume of the periodical
134
Issue of the periodical within the volume
JUN 15 2017
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
7
Pages from-to
1-7
UT code for WoS article
000401043200001
EID of the result in the Scopus database
2-s2.0-85016306800