Molecular dynamics study of the growth of crystalline ZrO2

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23520%2F16%3A43929088" target="_blank" >RIV/49777513:23520/16:43929088 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.surfcoat.2016.07.004" target="_blank" >http://dx.doi.org/10.1016/j.surfcoat.2016.07.004</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.surfcoat.2016.07.004" target="_blank" >10.1016/j.surfcoat.2016.07.004</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Molecular dynamics study of the growth of crystalline ZrO2

Popis výsledku v původním jazyce

Thin films of ZrO2 are of high interest due to a wide range of useful technological properties. Previously, the plasma-assisted preparation of ZrO2 has been described in terms of extrinsic process parameters such as total pressure, oxygen partial pressure or discharge power. In this paper the growth of ZrO2 is studied by atom-by-atom molecular dynamics simulations, focused on intrinsic process parameters such as the energy and energy distribution function of arriving atoms. The results show how do the film densification, crystal nucleation and uninterrupted crystal growth depend not only on the energy delivered into the growing films (i) per fast atom (ion) or (ii) per any atom, but especially (iii) on the fraction of fast atoms in the particle flux and (iv) on the mass of fast atoms (Zr or O). In parallel, there is a clear effect of the temperature on crystal nucleation, contrary to a very weak effect of the temperature on crystal growth. The results facilitate defining new synthesis pathways for ZrO2, and constitute phenomena which may be relevant for other coating materials (isostructural HfO2 at the first place) as well.

Název v anglickém jazyce

Molecular dynamics study of the growth of crystalline ZrO2

Popis výsledku anglicky

Thin films of ZrO2 are of high interest due to a wide range of useful technological properties. Previously, the plasma-assisted preparation of ZrO2 has been described in terms of extrinsic process parameters such as total pressure, oxygen partial pressure or discharge power. In this paper the growth of ZrO2 is studied by atom-by-atom molecular dynamics simulations, focused on intrinsic process parameters such as the energy and energy distribution function of arriving atoms. The results show how do the film densification, crystal nucleation and uninterrupted crystal growth depend not only on the energy delivered into the growing films (i) per fast atom (ion) or (ii) per any atom, but especially (iii) on the fraction of fast atoms in the particle flux and (iv) on the mass of fast atoms (Zr or O). In parallel, there is a clear effect of the temperature on crystal nucleation, contrary to a very weak effect of the temperature on crystal growth. The results facilitate defining new synthesis pathways for ZrO2, and constitute phenomena which may be relevant for other coating materials (isostructural HfO2 at the first place) as well.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

JI - Kompositní materiály

OECD FORD obor

—

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

2016

Kód důvěrnosti údajů

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

Název periodika

Surface and Coatings Technology

ISSN

0257-8972

e-ISSN

—

Svazek periodika

304

Číslo periodika v rámci svazku

25 October 2016

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

8

Strana od-do

23-30

Kód UT WoS článku

000384775900004

EID výsledku v databázi Scopus

2-s2.0-84977177591