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首页> 外文期刊>Physica, B. Condensed Matter >First-principles investigation of mechanical and electronic properties of tetragonal NbAl3 under tension
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First-principles investigation of mechanical and electronic properties of tetragonal NbAl3 under tension

机译：张力下四方NBAL3的机械和电子性质的第一原理研究

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摘要

Using the density functional theory calculations, the mechanical and electronic properties of NbAl3 under different tensile loads were investigated. The calculated lattice parameters, elastic constants and mechanical properties (bulk modulus, shear modulus, Young's modulus, Poisson's ratio, Pugh's criterion and Cauchy's pressure) indicated that our results were in agreement with the published experimental and theoretical data at zero tension. With respect to NbAl3 under tension in this paper, the crystal structure was changed from tetragonal to orthorhombic under tension along the [100] and [101] directions. The NbAl3 crystal has been classified as brittle material under tension from 0 to 20 GPa. The obtained Young's modulus and Debye temperature monotonically decreased with increasing tension stress. Combining with mechanical and electronic properties in detail, the decreased mechanical properties were mainly due to the weakening of covalency.
机译：使用密度函数理论计算，研究了NBA13在不同拉伸载荷下的机械和电子性质。 计算的晶格参数，弹性常数和机械性能（散装模量，剪切模量，杨氏模量，泊松比，PUGH的标准和Cauchy的压力）表明，我们的结果与零紧张的公开的实验和理论数据一致。 在本文的张紧下的NbAl3上，晶体结构在沿[100]和[101]方向的张力下从四边形转变为正晶。 NBAL3晶体已被分类为脆性材料，从0到20GPa的张力。 所获得的杨氏模量和德义温度随着张力应力的增加而单调地降低。 详细结合了机械和电子性质，机械性能下降主要是由于共和等疲软。

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  • 来源
    《Physica, B. Condensed Matter》 |2018年第2018期|共7页
  • 作者

    Jiao Zhen; Liu Qi-Jun; Liu Fu-Sheng; Tang Bin;

  • 作者单位

    Southwest Jiaotong Univ Sch Phys Sci &

    Technol Key Lab Adv Technol Mat Minist Educ China Chengdu 610031 Sichuan Peoples R China;

    Southwest Jiaotong Univ Sch Phys Sci &

    Technol Key Lab Adv Technol Mat Minist Educ China Chengdu 610031 Sichuan Peoples R China;

    Southwest Jiaotong Univ Sch Phys Sci &

    Technol Key Lab Adv Technol Mat Minist Educ China Chengdu 610031 Sichuan Peoples R China;

    Northwestern Polytech Univ State Key Lab Solidificat Proc Xian 710072 Shaanxi Peoples R China;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 物理学;
  • 关键词

    First-principles calculations; NbAl3; Mechanical properties; Tension;

    机译：第一原理计算;NBAL3;机械性能;张力;

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