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

Kód výsledku v 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>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

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

CEP obor

BM - Fyzika pevných látek a magnetismus

OECD FORD obor

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Projekt

<a href="/cs/project/IAA100100920" target="_blank" >IAA100100920: Teoretické a experimentální studium rozhraní a martensitických fázových transformací</a><br>

Návaznosti

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

Rok uplatnění

2009

Kód důvěrnosti údajů

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

Název periodika

Philosophical Magazine

ISSN

1478-6435

e-ISSN

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Svazek periodika

89

Číslo periodika v rámci svazku

34

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

16

Strana od-do

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Kód UT WoS článku

000272481200004

EID výsledku v databázi Scopus

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