An ab initio investgation of ideal tensile and shear strength of TiVNbMo high-entropy alloy
作者： Fuyang Tian , Dongping Wang , Jiang Shen , Yang Wang
DOI: 10.1016/J.MATLET.2015.12.064
关键词: Density functional theory 、 Computational chemistry 、 Tetragonal crystal system 、 Materials science 、 Ab initio 、 Elastic modulus 、 Thermodynamics 、 Coherent potential approximation 、 Alloy 、 Orthorhombic crystal system 、 Ultimate tensile strength
摘要: Abstract We investigate the elastic constants, ideal tensile strength, and shear strength of single-phase TiVNbMo high entropy alloy (HEA) via a combination density functional theory (DFT) with vitural lattice approximation (VCA). The coherent potential (CPA) was employed to confirm reliability VCA for by comparing calculated moduli. σ is about 10 GPa at strain e =0.14 along orthorhombic path, while =19 GPa =0.18 tetragonal path. =8.5 GPa =0.20 under {110} shear, =1.25 GPa e= 0.10 {211} shear. results imply that alloying formation does not enhance inherent ductility, strengh also low compared pure metals V, Nb Mo.
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