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Ti1-xVxC(x=0~1)材料彈性性質(zhì)的第一性原理研究
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重慶大學(xué)材料科學(xué)與工程學(xué)院,重慶大學(xué)材料科學(xué)與工程學(xué)院,攀枝花學(xué)院資源與環(huán)境工程學(xué)院,重慶大學(xué)材料科學(xué)與工程學(xué)院,昆明理工大學(xué)真空冶金國家工程實驗室

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國家自然科學(xué)基金資助(××××)


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論的第一性原理計算了Ti1-xVxC（x=0，0.1，0.2，0.3，0.4，0.5，0.75，1）八種碳化釩鈦的晶格常數(shù)、彈性常數(shù)、彈性模量和電子態(tài)密度，計算結(jié)果與已報道試驗結(jié)果很好符合。Ti1-xVxC（x=0,0.1,0.2,0.3,0.4,0.5,0.75,1）的晶胞參數(shù)隨釩含量的增大而減小，在x=0.5時，化合物具有最優(yōu)的綜合力學(xué)性能，體模量282.41GPa、剪切模量229.01GPa和剪切模量G/體模量B（G/B）比值0.68。分析電子態(tài)密度得知該系列化合物均具有良好的導(dǎo)電性， pd軌道雜化作用明顯（除VC外），從而導(dǎo)致了其力學(xué)性能的變化。

    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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龐立娟,白晨光,張雪峰,呂學(xué)偉,盧勇. Ti1-xVxC(x=0~1)材料彈性性質(zhì)的第一性原理研究[J].稀有金屬材料與工程,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
  • 錄用日期:2015-11-18
  • 在線發(fā)布日期: 2017-12-13
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