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

Result code in 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>

Result on the web

<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>

Result language

angličtina

Original language name

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

Original language description

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

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

BM - Solid-state physics and magnetism

OECD FORD branch

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Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2012

Confidentiality

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

Name of the periodical

Modelling and Simulation in Materials Science and Engineering

ISSN

0965-0393

e-ISSN

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Volume of the periodical

20

Issue of the periodical within the volume

3

Country of publishing house

GB - UNITED KINGDOM

Number of pages

13

Pages from-to

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UT code for WoS article

000302121800019

EID of the result in the Scopus database

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