A new approach to calculate the Peierls barrier of screw dislocations in bcc metals
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081723%3A_____%2F12%3A00385290" target="_blank" >RIV/68081723:_____/12:00385290 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
A new approach to calculate the Peierls barrier of screw dislocations in bcc metals
Original language description
We demonstrate that a straightforward application of the Nudged Elastic Band (NEB) method does not provide the correct Peierls barrier of 1/2<111> screw dislocations in BCC metals. Although this method guarantees that the states of the system are distributed uniformly along the minimum energy path, it does not follow that the dislocation makes equal steps between neighboring images. The latter leads to clustering of images near potential minima and thus overestimation of the slope of the Peierls barrier. We propose a modification in which the NEB method is applied only to a few degrees of freedom that determine the position of the dislocation, while all other coordinates of atoms are relaxed. This ?NEB method with relaxations (NEB+r) provides the Peierls barrier for which the Peierls stress agrees well with that evaluated by the direct application of stress.
Czech name
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Czech description
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Classification
Type
D - Article in proceedings
CEP classification
BM - Solid-state physics and magnetism
OECD FORD branch
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Result continuities
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)
Others
Publication year
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Article name in the collection
Non-linear response of conventional & advanced materials, and multi-scale modeling
ISBN
0-9659463-0-4
ISSN
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e-ISSN
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Number of pages
3
Pages from-to
100-103
Publisher name
NEAT Press
Place of publication
San Juan
Event location
San Juan
Event date
Jan 3, 2012
Type of event by nationality
WRD - Celosvětová akce
UT code for WoS article
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