Open AccessMolecular dynamics calculations of stability and phase transformation of TiV alloy under uniaxial tensile test
Author(s) -
Wei Zhou,
Yazhou Liu,
Bing-Yang Wang,
Yuchen Song,
Chaonan Niu,
Shengpeng Hu
Publication year - 2021
Publication title -
materials research express
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.383
H-Index - 35
ISSN - 2053-1591
DOI - 10.1088/2053-1591/ac0734
Subject(s) - materials science , alloy , ultimate tensile strength , molecular dynamics , cubic crystal system , crystal structure , phase (matter) , tensile testing , crystallography , thermodynamics , metallurgy , chemistry , physics , computational chemistry , organic chemistry
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 ¯ 0).