A mean-field interatomic potential for a multi-component beta-type titanium alloy

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	A mean-field interatomic potential for a multi-component beta-type titanium alloy
	Y. X. Liu; H. Wang; H. N. Wu; D. S. Xu; R. Yang
	2014
发表期刊	Computational Materials Science
ISSN	0927-0256
卷号	95 页码:414-419
摘要	By employing the mean-field concept and the embedded-atom method, an interatomic potential was constructed for a beta-type titanium alloy, Ti-24Nb-4Zr-7.9Sn (Ti2448). The alloy was assumed to consist of one single special "element", and its properties were obtained by averaging the interaction between all elements in the alloy. The lattice parameter, shear modulus, bulk modulus, anisotropy ratio and vacancy formation energy from experiments and the cohesive energy from ab initio calculations were used for fitting the potentials. Verification of the present potential was performed by the calculation of the cohesive energies under various lattice structures, the equation of state and point defect energies. Molecular dynamics simulations showed that the present potential is capable of reproducing various manners of plastic deformation, e.g., dislocation nucleation and propagation, deformation twinning, phase transformation, etc. The results show that for such disordered alloys, while retaining the reliability, the mean-field scheme is much simplified compared with traditional methods of potential construction, hence making it possible to study multi-component engineering alloys, such as Ti2448. (C) 2014 Elsevier B.V. All rights reserved.
部门归属	[liu, yanxia ; wang, hao ; wu, henan ; xu, dongsheng ; yang, rui] chinese acad sci, inst met res, shenyang 110016, peoples r china. [liu, yanxia] liaoning univ, coll phys, shenyang 110036, peoples r china. ; xu, ds (reprint author), chinese acad sci, inst met res, 72 wenhua rd, shenyang 110016, peoples r china. ; dsxu@imr.ac.cn
关键词	Multi-component Alloy Interatomic Potential Mean-field Ti2448 Embedded-atom-method Multifunctional Alloys Atomistic Simulations Body Potentials Bcc Metals Ni System Mechanism Surfaces Defects Phase
URL	查看原文
语种	英语
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/73318
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Y. X. Liu,H. Wang,H. N. Wu,et al. A mean-field interatomic potential for a multi-component beta-type titanium alloy[J]. Computational Materials Science,2014,95:414-419.
APA	Y. X. Liu,H. Wang,H. N. Wu,D. S. Xu,&R. Yang.(2014).A mean-field interatomic potential for a multi-component beta-type titanium alloy.Computational Materials Science,95,414-419.
MLA	Y. X. Liu,et al."A mean-field interatomic potential for a multi-component beta-type titanium alloy".Computational Materials Science 95(2014):414-419.