Molecular dynamics simulations of the characteristics of Mo/Ti interfaces

被引：26

作者：

Luo, Mengzi ^{[1
]}

Liang, Li ^{[2
]}

Lang, Lin ^{[3
]}

Xiao, Shifang ^{[1
]}

Hu, Wangyu ^{[3
]}

Deng, Huiqiu ^{[1
,3
]}

机构：

[1] Hunan Univ, Sch Phys & Elect, Dept Appl Phys, Changsha 410082, Hunan, Peoples R China

[2] China Acad Engn Phys, Inst Elect Engn, Mianyang 621999, Peoples R China

[3] Hunan Univ, Coll Mat Sci & Engn, Changsha 410082, Hunan, Peoples R China

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2018年 / 141卷

基金：

中国国家自然科学基金;

关键词：

Mo-Ti interface; Diffusion bonding; Molecular dynamics simulation; Interatomic potential; EMBEDDED-ATOM POTENTIALS; SOLID-LIQUID INTERFACE; TERNARY ALLOY SYSTEMS; FORMATION ENTHALPIES; HCP METALS; DEFECT PROPERTIES; MIXING ENTHALPY; SELF-DIFFUSION; AL; MODEL;

D O I：

10.1016/j.commatsci.2017.09.039

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The study of the diffusion bonding of Mo-Ti interface is of very importance to joint the composite structures. In the present work, new analytical interatomic potentials for Mo, Ti and Mo-Ti alloy have been developed. Based on those potentials, the diffusion bonding of Mo-Ti interface has been investigated, in which the temperature effect and orientation dependence are studied detailedly by using molecular dynamics (MD) simulations. The results indicated that the asymmetrical diffusion phenomenon exists in Mo-Ti interface, and temperature plays a crucial role during the diffusion. Three interfacial orientations of the Mo substrates have been discussed, and the interfaces are characterized by the fine-scale profiles and concentration distribution along the Z axis. It is found that the interface diffusion is obviously anisotropic, and (1 1 1) plane is more beneficial to atomic diffusion than the (1 0 0) and (1 1 0) planes. (C) 2017 Elsevier B.V. All rights reserved.

引用

页码：293 / 301

页数：9

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