The non-degenerate core structure of a ½⟨111⟩ screw dislocation in bcc transition metals modelled using Finnis–Sinclair potentials: The necessary and sufficient conditions
The non-degenerate core structure of a ½⟨111⟩ screw dislocation in bcc transition metals modelled using Finnis–Sinclair potentials: The necessary and sufficient conditions
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DOI：
10.1080/14786430903250835
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发表时间：
2009-12
影响因子：
1.6
通讯作者：
S. Chiesa;Mark R. Gilbert;S. Dudarev;P. Derlet;H. Swygenhoven
中科院分区：
文献类型：
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作者：
S. Chiesa;Mark R. Gilbert;S. Dudarev;P. Derlet;H. Swygenhoven
结果表明，基于非定向二阶矩Finnis-Sclair近似的体心立方金属的半经验势，如果正确地描述了相应的理想体心立方晶格的刚性多弦Frenkel-Kontorova模型的弦对势，则能够常规地预测完美的1/2⟨111bcc位错的非简并核心结构.我们通过检查以前发表的经验势，以及在泛函参数空间中进行广泛的搜索来证明这一点，以寻找体心立方铁磁性铁的磁势公式的最佳参数。
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 ½⟨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.