Journal
PHILOSOPHICAL MAGAZINE
Volume 89, Issue 34-36, Pages 3235-3243Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/14786430903250835
Keywords
defect structures; dislocation structures; Fe-based alloys; first-principles calculations; interatomic potential; molecular dynamic simulations
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Funding
- Paul Scherrer Institut - Forschungskommission
- UK Engineering and Physical Sciences Research Council (EPSRC)
- European Communities under the contract of Association between EURATOM
- UKAEA
- EPSRC [EP/G003955/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/G003955/1] Funding Source: researchfish
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It is shown that semi-empirical potentials for bcc metals based on the non-directional second-moment Finnis-Sinclair approximation are able to predict, as a matter of routine, the non-degenerate core structure for the perfect 1/2 < 111 > dislocation if they correctly describe the inter-string pair potential of a rigid multi-string Frenkel-Kontorova model for the corresponding ideal bcc lattice. We prove this by inspecting the previously published empirical potentials, and also by performing an extensive search in functional parameter space for an optimal parameterisation of the magnetic potential formalism for bcc ferromagnetic Fe.
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