Force field for realistic molecular dynamics simulations of TiO2 growth

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Force field for realistic molecular dynamics simulations of TiO2 growth

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Force field for realistic molecular dynamics simulations of TiO2 growth

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

20506 - Coating and films

Projekt

<a href="/cs/project/GJ15-00859Y" target="_blank" >GJ15-00859Y: Design nových funkčních materiálů, a cest pro jejich přípravu atom po atomu, pomocí pokročilého počítačového modelování</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2017

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

COMPUTATIONAL MATERIALS SCIENCE

ISSN

0927-0256

e-ISSN

—

Svazek periodika

134

Číslo periodika v rámci svazku

JUN 15 2017

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

7

Strana od-do

1-7

Kód UT WoS článku

000401043200001

EID výsledku v databázi Scopus

2-s2.0-85016306800