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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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    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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[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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History
  • Received:July 30,2015
  • Revised:October 13,2015
  • Adopted:November 18,2015
  • Online: December 13,2017
  • Published: