Directional versus central-force bonding in studies of the structure and glide of 1/2 < 111 > screw dislocations in bcc transition metals

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081723%3A_____%2F09%3A00332923" target="_blank" >RIV/68081723:_____/09:00332923 - isvavai.cz</a>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

Directional versus central-force bonding in studies of the structure and glide of 1/2 < 111 > screw dislocations in bcc transition metals

Original language description

We address the differences between Finnis-Sinclair potentials and bond-order potentials (BOPs) when studying 1/2< 111 > screw dislocations in bcc transition metals, specifically Mo and W. These potentials differ in that the former is central-force, whereas the latter include angular bonding. The cores of 1/2< 111 > screw dislocations have two variants, one invariant with respect to the [-101] diad and the other not. It is the description of interatomic forces that governs both the core structure and theglide behaviour of dislocations. Whereas the results obtained with BOPs are similar for the two materials studied, Finnis-Sinclair potentials lead to a broader variety. Hence, in bcc transition metals the BOPs are a more reliable description of atomic interactions than Finnis-Sinclair potentials, but when the d band does not play any important role, the Finnis-Sinclair potentials are fully applicable.

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

<a href="/en/project/IAA100100920" target="_blank" >IAA100100920: Theoretical and experimental study of interfaces and martensitic phase transformations</a><br>

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2009

Confidentiality

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

Name of the periodical

Philosophical Magazine

ISSN

1478-6435

e-ISSN

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Volume of the periodical

89

Issue of the periodical within the volume

34

Country of publishing house

GB - UNITED KINGDOM

Number of pages

16

Pages from-to

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UT code for WoS article

000272481200004

EID of the result in the Scopus database

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