Role of Alloying-Atom Size Factor and System Shape Factor in Energetics of bcc Fe under Macroscopic Deformation

2011/08/15 by Wei Liu, Wei-Lu Wang, Liu, Wei +9
Physics and Astronomy · #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #cond-mat.mtrl-sci

paper · pdf · doi:10.48550/arxiv.1108.2953

4 pages 3 figures; Phys. Rev. Lett. 2011, 7, 21 under review

arxiv created 2011/08/15 · arxiv updated 2011/08/16

Abstract

We present an ab initio study of the effect of macroscopic deformation on energetics of twelve alloying elements in bcc Fe under three specially designed strain modes. We find that there exists a universal linear relation of describing the volume dependence of substitutional energy of alloying elements via introducing two factors --- the system shape factor (f_\scriptsizess) and the size factor of alloying element M (Ω^M_\scriptsizesf): E_\scriptsizesub ∼ f_\scriptsizessΩ^M_\scriptsizesfV. Ω^M_\scriptsizesf well describes the effect of intrinsic alloying-atom size and the influence of chemical interaction with matrix atom, and f_\scriptsizess characterizes the degree of system lattice distortion under deformation. This relation is further validated using the published data of stained-modulated doping in GaP

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