高压下ReN2的弹性性质

雷慧茹 张立宏

雷慧茹, 张立宏. 高压下ReN2的弹性性质[J]. 高压物理学报, 2019, 33(4): 042401. doi: 10.11858/gywlxb.20180647
引用本文: 雷慧茹, 张立宏. 高压下ReN2的弹性性质[J]. 高压物理学报, 2019, 33(4): 042401. doi: 10.11858/gywlxb.20180647
LEI Huiru, ZHANG Lihong. Elastic Properties of ReN2 under High Pressure[J]. Chinese Journal of High Pressure Physics, 2019, 33(4): 042401. doi: 10.11858/gywlxb.20180647
Citation: LEI Huiru, ZHANG Lihong. Elastic Properties of ReN2 under High Pressure[J]. Chinese Journal of High Pressure Physics, 2019, 33(4): 042401. doi: 10.11858/gywlxb.20180647

高压下ReN2的弹性性质

doi: 10.11858/gywlxb.20180647
基金项目: 山西工程技术学院科研启动项目(201706002)
详细信息
    作者简介:

    雷慧茹(1988-),女,硕士,讲师,主要从事高硬度材料及半导体器件材料研究.E-mail:207274060@163.com

  • 中图分类号: O521.21

Elastic Properties of ReN2 under High Pressure

  • 摘要: 超硬材料在工业上具有广泛的应用前景,如切割器具、研磨材料及耐磨涂层等。作为5d过渡金属双氮化合物之一的ReN2由共价键、离子键及金属键混合而成,因而具有诸多如高硬度、高熔点、耐腐蚀等优异的物理性质,进而具有潜在的研究价值。采用密度泛函理论中的平面波赝势法计算了零温零压下C2/m-ReN2的结构性质,并首次研究了高压下C2/m-ReN2的力学结构稳定性及弹性性质。研究得出了C2/m-ReN2的弹性常数、弹性模量、德拜温度、声速随压强的变化关系,除个别弹性常数,这些物理量皆随压强的增加而增加。还预测了C2/m-ReN2的韧脆性,并估算了C2/m-ReN2的维氏硬度。

     

  • 图  0 K条件下C2/m-ReN2的弹性常数与压强p的变化关系

    Figure  1.  Relationship between the elastic constants and the pressure p at 0 K

    图  0 K条件下C2/m-ReN2的弹性模量(BEG)及德拜温度${\varTheta}$与压强p的变化关系

    Figure  2.  Pressure dependence of the bulk modulus B, Young’s modulus E, shear modulus G and Debye temperature ${\varTheta}$ for C2/m-ReN2 at 0 K

    图  0 K条件下C2/m-ReN2的韧脆性与压强p的变化关系

    Figure  3.  Pressure dependence of the toughness and brittleness for C2/m-ReN2 at 0 K

    图  0 K条件下C2/m-ReN2的各个声速(vpvsvm)与压强p的变化关系

    Figure  4.  The compressional wave velocity, shear wave velocity and averaged wave velocity for C2/m-ReN2 as a function of pressure at 0 K

    表  1  在p=0 GPa和T=0 K下的平衡晶格参数a、b、c及${\;\beta}$,平衡体积V0,体模量B0,体模量对压强的一阶导数${B_0'}$及其他理论值[13, 27]

    Table  1.   Equilibrium lattice parameters a, b, c and ${\;\beta}$, equilibrium volume V0, bulk modulus B0, and its pressure derivation ${B_0'}$ at p=0 GPa and T=0 K, together with other theoretical results [13, 27]

    Methoda/nmb/nmc/nm$\beta$/(°)V0/nm3B0/GPaB0′/GPa
    This work0.6820.2820.939142.380.027 593614.78
    Ref. [13]0.6820.2840.936142.300.027 60
    Ref. [27]0.6830.2840.9390.027 77
    下载: 导出CSV

    表  2  在p=0 GPa和T=0 K下的体模量B、剪切模量G、杨氏模量E、泊松比$\sigma $、维氏硬度HV及其他理论值[13, 27]

    Table  2.   Bulk modulus B, shear modulus G, Young’s modulus E, Poisson’s ratio $\sigma $ and Vickers hardness HV at p=0 GPa and T=0 K, together with other theoretical results[13, 27]

    MethodB/GPaG/GPaE/GPa$\sigma $Hv/GPa
    This work3702425960.2327.66
    Ref. [13]369217
    Ref. [27]3762105310.26
    下载: 导出CSV
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  • 收稿日期:  2018-10-08
  • 修回日期:  2018-11-16

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