结合能的新势函数对高压稠密惰性元素压缩特性的影响

郑兴荣

郑兴荣. 结合能的新势函数对高压稠密惰性元素压缩特性的影响[J]. 高压物理学报, 2019, 33(6): 062201. doi: 10.11858/gywlxb.20190731
引用本文: 郑兴荣. 结合能的新势函数对高压稠密惰性元素压缩特性的影响[J]. 高压物理学报, 2019, 33(6): 062201. doi: 10.11858/gywlxb.20190731
ZHENG Xingrong. A Novel Expression of Cohesive Energy Contributions to the Highly Compressed Characteristic for Rare-Gas Solids[J]. Chinese Journal of High Pressure Physics, 2019, 33(6): 062201. doi: 10.11858/gywlxb.20190731
Citation: ZHENG Xingrong. A Novel Expression of Cohesive Energy Contributions to the Highly Compressed Characteristic for Rare-Gas Solids[J]. Chinese Journal of High Pressure Physics, 2019, 33(6): 062201. doi: 10.11858/gywlxb.20190731

结合能的新势函数对高压稠密惰性元素压缩特性的影响

doi: 10.11858/gywlxb.20190731
基金项目: 甘肃省教育厅项目(2019A-112);国家自然科学基金(11565018);陇东学院博士基金(XYBY1601)
详细信息
    作者简介:

    郑兴荣(1986-),男,硕士,讲师,主要从事凝聚态理论物理与材料计算、团簇结构研究. E-mail:zhengxingrong2006@163.com

  • 中图分类号: O521.2; O561.1

A Novel Expression of Cohesive Energy Contributions to the Highly Compressed Characteristic for Rare-Gas Solids

  • 摘要: 基于量子理论和原子团簇理论,运用多体展开方法和第一性原理的从头算方法,提出了一种计算稠密惰性元素(氦、氖、氩和氪)原子结合能的新势函数,运用新公式研究了结合能对高压稠密惰性元素高压压缩特性的影响。此公式引入了一个物理参量$\beta $(其值为0.5),使得势函数的表达形式更加简单、准确。对比结果表明,结合能的新势函数能够准确地描述多体相互作用对结合能的贡献,且平均相对误差在5%以内。结合能的新势函数对压缩特性的影响在当前实验压强范围内(氦60 GPa、氖238 GPa、氩114 GPa、氪128 GPa)做出了令人满意的描述,且与实验值及理论计算结果基本完全吻合,平均相对误差在3%以内。最后,以固氩的压强数据为例,验证了势函数的准确性。该势函数不仅适用于更宽密度和更高压强范围,而且对所有惰性元素原子各种状态的结合能、高压压缩特性、定容比热容、熔化曲线和弹性模量的研究具有重要的指导意义。

     

  • 图  U2(M)、Vn(M)和E(M)三者的关系(曲线OE表示函数f(x),虚线OG代表U2(M)x

    Figure  1.  The correlations among U2(M), Vn(M), and E(M) (The curve line OE represents function f(x), and the dash line OG describes U2(M)x.)

    图  稠密惰性元素原子结合能的比较

    Figure  2.  Comparison of the cohesive energy for rare-gas solids

    图  稠密惰性元素原子的高压压缩特性的比较

    Figure  3.  Comparison of the compressibility of rare-gas solids

    表  1  固氩的压强分量

    Table  1.   The pressure components of solid argon

    RV/(cm3·mol–1)P/GPaError/%
    Exp.[24]Ab initio[11]Eq.(10)
    2.405.887237.61248.95247.043.97
    2.456.262194.11204.44200.723.41
    2.506.653158.51167.59163.253.00
    2.557.061129.38137.12132.812.65
    2.607.484105.53111.96107.982.32
    2.657.92486.0291.2387.701.95
    2.708.38170.0674.1871.121.51
    2.758.85657.0060.2057.571.00
    2.809.34846.3448.7546.490.32
    2.859.85737.6239.4137.54–0.21
    2.9010.38530.5131.8030.31–0.66
    2.9510.93224.7125.6224.65–0.24
    3.0011.49719.9920.6019.79–1.00
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  • 收稿日期:  2019-02-26
  • 修回日期:  2019-03-22

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