CAJ | 학술논문

采用基于密度泛函理论的第一性原理赝势平面波方法,研究过渡族多组元碳化物TixV1-xC的结构、稳定性及弹性性能.结果表明:TixV1-xC的晶格常数随着V的增多而线性递减；TiC晶体中掺杂V后导致力学性能发生变化；与TiC相比,Ti0.5V0.5C具有较大的体模量和最大的弹性系数C44,表明Ti0.5V0.5C具有比TiC高的硬度,但Ti0.5V0.5C的脆性最大；Ti0.5V0.5C具有最小的形成能,表明Ti0.5V0.5C最稳定.
채용기우밀도범함이론적제일성원리안세평면파방법,연구과도족다조원탄화물TixV1-xC적결구、은정성급탄성성능.결과표명:TixV1-xC적정격상수수착V적증다이선성체감；TiC정체중참잡V후도치역학성능발생변화；여TiC상비,Ti0.5V0.5C구유교대적체모량화최대적탄성계수C44,표명Ti0.5V0.5C구유비TiC고적경도,단Ti0.5V0.5C적취성최대；Ti0.5V0.5C구유최소적형성능,표명Ti0.5V0.5C최은정.
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.