Počet záznamů: 1
Directional versus central-force bonding in studies of the structure and glide of 1/2 < 111 > screw dislocations in bcc transition metals
0332923 - UFM-A 2010 RIV GB eng J - Článek v odborném periodiku
Gröger, Roman - Vítek, V.
Directional versus central-force bonding in studies of the structure and glide of 1/2 < 111 > screw dislocations in bcc transition metals.
Philosophical Magazine. Roč. 89, č. 34 (2009), s. 3163-3178 ISSN 1478-6435
Grant CEP: GA AV ČR IAA100100920
Výzkumný záměr: CEZ:AV0Z20410507
Klíčová slova: transition metals * dislocation core * directional bonding
Kód oboru RIV: BM - Fyzika pevných látek a magnetismus
Impakt faktor: 1.273, rok: 2009
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 the glide 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.
Trvalý link: http://hdl.handle.net/11104/0178037