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Ti1-xVxC(x=0~1)材料弹性性质的第一性原理研究
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重庆大学材料科学与工程学院,重庆大学材料科学与工程学院,攀枝花学院资源与环境工程学院,重庆大学材料科学与工程学院,昆明理工大学真空冶金国家工程实验室

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国家自然科学基金资助(××××)


The first –principles study on the elasticity of Ti1-xVxC (x=0~1) materials
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School of Materials Science and Engineering,Sichuan University,Chongqing ,ChinaSchool of Materials Science and Engineering,Panzhihua University,Sichuan Panzhihua China,School of Materials Science and Engineering,Sichuan University,Chongqing ,ChinaSchool of Materials Science and Engineering,Panzhihua University,Sichuan Panzhihua China,,School of Materials Science and Engineering,Sichuan University,Chongqing ,ChinaSchool of Materials Science and Engineering,Panzhihua University,Sichuan Panzhihua China,National Engineering Laboratory for Vacuum Metallurgy,Kunming University of Science and Technology

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    摘要:

    采用基于密度泛函理论的第一性原理计算了Ti1-xVxC(x=0,0.1,0.2,0.3,0.4,0.5,0.75,1)八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。Ti1-xVxC(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282.41GPa、剪切模量229.01GPa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。

    Abstract:

    The lattice constants, elastic properties and electronic density of Ti1-xVxC(x=0,0.1,0.2,0.3,0.4,0.5,0.75,1)were calculated using the first-principles method on the density functional theory, and the calculated results were in good agreement with other’s works. It was found that the lattice constant of Ti1-xVxC got smaller with the content of vanadium decreasing. And Ti0.5V0.5C belonged the best mechanical properties with bulk modulus 282.41GPa, shear modulus 229.01GPa and the ratio of G/B 0.682. It could be found that all of the Ti1-xVxC were conductive, and there were hybridization effect for Ti1-xVxC except VC. It might be the responsible for the change of mechanical properties of Ti1-xVxC.

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庞立娟,白晨光,张雪峰,吕学伟,卢勇. Ti1-xVxC(x=0~1)材料弹性性质的第一性原理研究[J].稀有金属材料与工程,2017,46(11):3272~3276.[Pang Lijuan, Bai Chenguang, Zhang Xuefeng, Lv Xuewei, Lu Yong. The first –principles study on the elasticity of Ti1-xVxC (x=0~1) materials[J]. Rare Metal Materials and Engineering,2017,46(11):3272~3276.]
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  • 收稿日期:2015-07-30
  • 最后修改日期:2015-10-13
  • 录用日期:2015-11-18
  • 在线发布日期: 2017-12-13
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