Effective algorithm for simulations of layer-by-layer growth during pulsed-laser deposition

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F20%3A10420441" target="_blank" >RIV/00216208:11320/20:10420441 - isvavai.cz</a>

Výsledek na webu

<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=rcgp79-X3g" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=rcgp79-X3g</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1103/PhysRevE.102.063305" target="_blank" >10.1103/PhysRevE.102.063305</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Effective algorithm for simulations of layer-by-layer growth during pulsed-laser deposition

Popis výsledku v původním jazyce

The atomistic simulation of materials growing in the layer-by-layer mode by the pulsed-laser deposition is a significant challenge mainly due to the short timescales in which the fastest processes on the surface occur together with long periods between pulses. We present a kinetic Monte Carlo algorithm which overcomes the scaling problem by approximation of fast diffusion and by neglecting complex chemical processes. The atomic diffusion is modeled as a two-dimensional gas of material units on each layer. The model is based on a few elementary processes-the condensation of units on the surface, their dissolution back to the gas, and interlayer transport, which can be influenced by the Ehrlich-Schwoebel barrier. With these simplifications, the computational time of the algorithm scales only linearly with the size of the substrate while describing physically relevant growth kinetics. We demonstrate that the simplified model is suitable for simulations of layered growth of thin films in the range from quasicontinuous deposition to low-frequency cases. The model is successfully implemented to provide an alternative explanation of the time evolution of layer coverages by interlayer transport after pulses of deposition experimentally observed during perovskite growth [G. Eres et al., Phys. Rev. B 84, 195467 (2011)].

Název v anglickém jazyce

Effective algorithm for simulations of layer-by-layer growth during pulsed-laser deposition

Popis výsledku anglicky

The atomistic simulation of materials growing in the layer-by-layer mode by the pulsed-laser deposition is a significant challenge mainly due to the short timescales in which the fastest processes on the surface occur together with long periods between pulses. We present a kinetic Monte Carlo algorithm which overcomes the scaling problem by approximation of fast diffusion and by neglecting complex chemical processes. The atomic diffusion is modeled as a two-dimensional gas of material units on each layer. The model is based on a few elementary processes-the condensation of units on the surface, their dissolution back to the gas, and interlayer transport, which can be influenced by the Ehrlich-Schwoebel barrier. With these simplifications, the computational time of the algorithm scales only linearly with the size of the substrate while describing physically relevant growth kinetics. We demonstrate that the simplified model is suitable for simulations of layered growth of thin films in the range from quasicontinuous deposition to low-frequency cases. The model is successfully implemented to provide an alternative explanation of the time evolution of layer coverages by interlayer transport after pulses of deposition experimentally observed during perovskite growth [G. Eres et al., Phys. Rev. B 84, 195467 (2011)].

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10305 - Fluids and plasma physics (including surface physics)

Projekt

<a href="/cs/project/GC19-10799J" target="_blank" >GC19-10799J: Studium růstové kinetiky multiferoických komplexních oxidů metodami rtg rozptylu in-situ při pulsní laserové depozici</a><br>

Návaznosti

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

Rok uplatnění

2020

Kód důvěrnosti údajů

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

Název periodika

Physical Review E

ISSN

2470-0045

e-ISSN

—

Svazek periodika

102

Číslo periodika v rámci svazku

6

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

8

Strana od-do

063305

Kód UT WoS článku

000600286900010

EID výsledku v databázi Scopus

2-s2.0-85098109834