Potential function fitting process of Fe-Cr-Mo-C BMG by basin-hopping method

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题名:	Potential function fitting process of Fe-Cr-Mo-C BMG by basin-hopping method
作者:	Chen, Chuan
关键词:	Potential parameter fitting Basin-Hopping method Force-Matching method Finnis-Sinclair potentials Modified Tersoff potentials
日期:	2014
上传时间:	2014-12-19T03:16:35Z (UTC)
摘要:	The detailed parameterization process of Fe-Cr-Mo-C BMG was introduced in this study because this process for a system including different interaction types (metallic and covalent bonds) is very challenging. For Fe,Cr,Mo elements with B.C.C. bulk arrangement, the manybody Finnis-Sinclair (FS) potential form was used, while the Tersoff potential form was used to model the interaction between C-C, C-Fe, C-Cr and C-Mo pairs. The force-matching method(FMM) was responsible to parameterize all potential forms on the basis of referenced data prepared by the density functional theory (DFT) calculation. The basin-hopping method was used to get the parameter set, which got the lowest value of target function in FMM. The fitting results show the referenced data discrepancies between those from fitted parameter set and the DFT values are located within the acceptable range. The FS and Tersoff potentials with the parameterized set will be used to investigate the mechanical properties and local structural evolution under deformation in the future.
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