The structure,stability and elastic properties of di-transition-metal carbides TixV1-xC were investigated by using the first-principles with a pseudopotential plane-waves method.The results show that the equilibrium l...The structure,stability and elastic properties of di-transition-metal carbides TixV1-xC were investigated by using the first-principles with a pseudopotential plane-waves method.The results show that the equilibrium lattice constants of TixV1-xC show a nearly linear reduction with increasing addition of V.The elastic properties of TixV1-xC are varied by doping with V.The bulk modulus of Ti0.5V0.5C is larger than that of pure TiC,as well as Ti0.5V0.5C has the largest C44 among TixV1-xC（0≤x≤1）,indicating that Ti0.5V0.5C has higher hardness than pure TiC.However,Ti0.5V0.5C presents brittleness based on the analysis of ductile/brittle behavior.The Ti0.5V0.5C carbide has the lowest formation energy,indicating that Ti0.5V0.5C is more stable than all other alloys.展开更多
基金Project(Z2006F07)supported by Natural Science Foundation of Shandong Province,China
文摘The structure,stability and elastic properties of di-transition-metal carbides TixV1-xC were investigated by using the first-principles with a pseudopotential plane-waves method.The results show that the equilibrium lattice constants of TixV1-xC show a nearly linear reduction with increasing addition of V.The elastic properties of TixV1-xC are varied by doping with V.The bulk modulus of Ti0.5V0.5C is larger than that of pure TiC,as well as Ti0.5V0.5C has the largest C44 among TixV1-xC（0≤x≤1）,indicating that Ti0.5V0.5C has higher hardness than pure TiC.However,Ti0.5V0.5C presents brittleness based on the analysis of ductile/brittle behavior.The Ti0.5V0.5C carbide has the lowest formation energy,indicating that Ti0.5V0.5C is more stable than all other alloys.
