Ti_(1-x)V_xC(x=0~1)材料弹性性质的第一性原理研究  

First-Principles Study on the Elasticity of Ti_(1-x)V_xC(x=0~1) Materials

作　　者：庞立娟 白晨光[1] 张雪峰[2] 吕学伟[1] 卢勇[3] 

机构地区：[1]重庆大学,重庆400044 [2]攀枝花学院,四川攀枝花617000 [3]昆明理工大学真空冶金国家工程实验室,云南昆明650093

出　　处：《稀有金属材料与工程》2017年第11期3272-3276,共5页Rare Metal Materials and Engineering

摘　　要：采用基于密度泛函理论的第一性原理计算了Ti_(1-x)V_xC(x=0,0.1,0.2,0.3,0.4,0.5,0.75,1)8种碳化钒钛的晶格常数、弹性常数、弹性模量和电子态密度,计算结果与已报道试验结果很好符合。Ti_(1-x(V_xC(x=0,0.1,0.2,0.3,0.4,0.5,0.75,1)的晶胞参数随钒含量的增大而减小,在x=0.5时,化合物具有最优的综合力学性能,体模量282.41 GPa、剪切模量229.01 GPa和剪切模量G/体模量B(G/B)比值0.68。分析电子态密度得知该系列化合物均具有良好的导电性,pd轨道杂化作用明显(除VC外),从而导致了其力学性能的变化。The lattice constants, elastic properties and electronic density of Ti_（1-x）V_xC（x=0, 0.1, 0.2, 0.3, 0.4, 0.5, 0.75, 1） were calculated using the first-principles method based on the density functional theory, and the calculated results were in good agreement with other works. It is found that the lattice constant of Ti_（1-x）V_xC gets smaller with the content of vanadium decreasing. And Ti0.5 V0.5 C shows the best mechanical properties with bulk modulus 282.41 GPa, shear modulus 229.01 GPa and the ratio of G/B 0.68. It could be found that all of the Ti_（1-x）V_xC is conductive, and there is hybridization effect for Ti_（1-x）V_xC except VC, which results in the change of mechanical properties of Ti_（1-x）V_xC.

关 键 词：第一性原理 密度泛函理论 碳化钒钛 弹性性质 

分 类 号：O469[理学—凝聚态物理]