Molecular dynamics calculations of stability and phase transformation of TiV alloy under uniaxial tensile test

被引：7

作者：

Zhou, Wen-Long ^{[1
,2
]}

Liu Ya-Zhou ^{[1
,2
]}

Wang, Bing-Yang ^{[3
]}

Song, Yan-Yu ^{[1
,2
]}

Niu, Chao-Nan ^{[1
,2
]}

Hu, Sheng-Peng ^{[1
,2
]}

机构：

[1] Harbin Inst Technol, State Key Lab Adv Welding & Joining, Harbin 150001, Peoples R China

[2] Harbin Inst Technol Weihai, Shandong Prov Key Lab Special Welding Technol, Weihai 264209, Peoples R China

[3] Sungkyunkwan Univ SKKU, Sch Adv Mat Sci & Engn, Suwon 16419, South Korea

来源：

MATERIALS RESEARCH EXPRESS | 2021年 / 8卷 / 06期

关键词：

elastic properties; molecular dynamics simulation; phase transition; Ti-V alloys; stability; MO;

D O I：

10.1088/2053-1591/ac0734

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

In this paper, molecular dynamics (MD) simulation software LAMMPS is used to simulate the elastic properties and stability of Ti-V single-crystal alloys. The relationship between the elastic constant and the mechanical stability of Ti-V alloy with a body-centered cubic (BCC) structure is studied. The energy relationship between TiV alloys with hexagonal close-packed (HCP) structure and BCC structure are compared, respectively. The effects of temperature, crystal orientations, and V content on the mechanical properties of TiV alloys are calculated under uniaxial tensile test. The results show that both ultimate tensile strength and plasticity of the Ti-V alloy with BCC structure decrease with the increase of temperature and V content, due to the phase transition from the BCC structure to the face-centered cubic (FCC) structure. Finally, it is identified that the modes of the transformation from BCC structure to FCC structure during the tensile process are BCC(100)//FCC(110), BCC(010)//FCC(1 (1) over bar0).

引用

页数：12

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