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Open AccessArticle

DFT Calculations of the Structural, Mechanical, and Electronic Properties of TiV Alloy Under High Pressure

by 1 and 2,*
1
School of Software and Communication Engineering, Xiangnan University, Chenzhou 423000, China
2
State Key Laboratory of Advanced Design and Manufacturing for Vehicle Body, Hunan University, Changsha 410082, China
*
Author to whom correspondence should be addressed.
Symmetry 2019, 11(8), 972; https://doi.org/10.3390/sym11080972
Received: 8 July 2019 / Revised: 26 July 2019 / Accepted: 29 July 2019 / Published: 1 August 2019
(This article belongs to the Special Issue Applied Designs in Chemical Structures with High Symmetry)
A calculation program based on the density functional theory (DFT) is applied to study the structural, mechanical, and electronic properties of TiV alloys with symmetric structure under high pressure. We calculate the dimensionless ratio, elastic constants, shear modulus, Young’s modulus, bulk modulus, ductile-brittle transition, material anisotropy, and Poisson’s ratio as functions of applied pressure. Results suggest that the critical pressure of structural phase transition is 42.05 GPa for the TiV alloy, and structural phase transition occurs when the applied pressure exceeds 42.05 GPa. High pressure can improve resistance to volume change, as well as the ductility and atomic bonding, but the strongest resistances to elastic and shear deformation occur at P = 5   GPa for TiV alloy. Furthermore, the results of the density of states (DOS) indicate that the TiV alloy presents metallicity. High pressure disrupts the structural stability of the TiV alloy with symmetry, thereby inducing structural phase transition. View Full-Text
Keywords: TiV alloy; Symmetric structure; DFT calculation; mechanical property; elastic constant; electronic structure; applied pressure TiV alloy; Symmetric structure; DFT calculation; mechanical property; elastic constant; electronic structure; applied pressure
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Yu, F.; Liu, Y. DFT Calculations of the Structural, Mechanical, and Electronic Properties of TiV Alloy Under High Pressure. Symmetry 2019, 11, 972.

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