Constrained Nudged Elastic Band calculation of the Peierls barrier with atomic relaxations

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081723%3A_____%2F12%3A00385257" target="_blank" >RIV/68081723:_____/12:00385257 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1088/0965-0393/20/3/035019" target="_blank" >http://dx.doi.org/10.1088/0965-0393/20/3/035019</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1088/0965-0393/20/3/035019" target="_blank" >10.1088/0965-0393/20/3/035019</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Constrained Nudged Elastic Band calculation of the Peierls barrier with atomic relaxations

Popis výsledku v původním jazyce

We demonstrate that the straightforward application of the nudged elastic band (NEB) method does not determine the correct Peierls barrier of 1/2<111> screw dislocations in bcc metals. Although this method guarantees that the states (images) of the system are distributed uniformly along the minimum energy path, it does not imply that the dislocation positions are distributed uniformly along this path. In fact, clustering of dislocation positions near potential minima occurs which leads to an overestimate of both the slope of the Peierls barrier and the Peierls stress. We propose a modification in which the NEB method is applied only to a small number of degrees of freedom that determine the position of the dislocation, while all other coordinates of atoms are relaxed by molecular statics as in any atomistic study. This modified NEB method with relaxations gives the Peierls barrier that increases smoothly with the dislocation position and the corresponding Peierls stress agrees well wit

Název v anglickém jazyce

Constrained Nudged Elastic Band calculation of the Peierls barrier with atomic relaxations

Popis výsledku anglicky

We demonstrate that the straightforward application of the nudged elastic band (NEB) method does not determine the correct Peierls barrier of 1/2<111> screw dislocations in bcc metals. Although this method guarantees that the states (images) of the system are distributed uniformly along the minimum energy path, it does not imply that the dislocation positions are distributed uniformly along this path. In fact, clustering of dislocation positions near potential minima occurs which leads to an overestimate of both the slope of the Peierls barrier and the Peierls stress. We propose a modification in which the NEB method is applied only to a small number of degrees of freedom that determine the position of the dislocation, while all other coordinates of atoms are relaxed by molecular statics as in any atomistic study. This modified NEB method with relaxations gives the Peierls barrier that increases smoothly with the dislocation position and the corresponding Peierls stress agrees well wit

Druh

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

CEP obor

BM - Fyzika pevných látek a magnetismus

OECD FORD obor

—

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2012

Kód důvěrnosti údajů

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

Název periodika

Modelling and Simulation in Materials Science and Engineering

ISSN

0965-0393

e-ISSN

—

Svazek periodika

20

Číslo periodika v rámci svazku

3

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

13

Strana od-do

—

Kód UT WoS článku

000302121800019

EID výsledku v databázi Scopus

—