NaPO3高压结构行为的第一性原理理论研究

陈炜珊 谭毅 谭大勇 肖万生

陈炜珊, 谭毅, 谭大勇, 肖万生. NaPO3高压结构行为的第一性原理理论研究[J]. 高压物理学报, 2024, 38(5): 050106. doi: 10.11858/gywlxb.20240755
引用本文: 陈炜珊, 谭毅, 谭大勇, 肖万生. NaPO3高压结构行为的第一性原理理论研究[J]. 高压物理学报, 2024, 38(5): 050106. doi: 10.11858/gywlxb.20240755
CHEN Weishan, TAN Yi, TAN Dayong, XIAO Wansheng. First-Principles Theoretical Study on the Structure Behaviors of NaPO3 under Compression[J]. Chinese Journal of High Pressure Physics, 2024, 38(5): 050106. doi: 10.11858/gywlxb.20240755
Citation: CHEN Weishan, TAN Yi, TAN Dayong, XIAO Wansheng. First-Principles Theoretical Study on the Structure Behaviors of NaPO3 under Compression[J]. Chinese Journal of High Pressure Physics, 2024, 38(5): 050106. doi: 10.11858/gywlxb.20240755

NaPO3高压结构行为的第一性原理理论研究

doi: 10.11858/gywlxb.20240755
基金项目: 国家自然科学基金(42172046)
详细信息
    作者简介:

    陈炜珊(1998-),女,硕士研究生,主要从事高压矿物学研究. E-mail:chenweishan0921@163.com

    通讯作者:

    肖万生(1968-),男,博士,研究员,主要从事高压矿物学研究. E-mail:wsxiao@gig.ac.cn

  • 中图分类号: O521.2

First-Principles Theoretical Study on the Structure Behaviors of NaPO3 under Compression

  • 摘要: 探索PO6配位八面体的高压晶体化学行为是理解磷的高压化学性质、了解磷在下地幔中可能的赋存方式及磷的地球化学循环的重要基础。在0~80 GPa压力范围内,对MgSiO3等电子体的NaPO3开展第一性原理密度泛函理论研究,通过对其常压β相(P21/n)、透辉石相(C2/c)、钛铁矿相(R$ \overline 3 $)、斜方钙钛矿相(Pnma)和立方钙钛矿相(Pm3m) 的几何优化和总能对比,获得了NaPO3的结构相变序列及相变压力:P21/nC2/c (2 GPa) → R$ \overline 3 $ (20 GPa)→ Pnma(50 GPa),相变导致的体积变化分别为7.1%、11.5%和9.0%。Pm3m-NaPO3的声子色散曲线在R点和M点呈现出显著且相似的虚频,而Pnma-NaPO3在整个布里渊区均表现为实频,表明Pnma-NaPO3动力学稳定。Pnma-NaPO3的晶格常数、P―O键长、P―O―P键角、${{\mathrm{NaO}}_{12}} $${{\mathrm{PO}}_6} $多面体体积比$V_{{\mathrm{NaO}}_{12}} $/$V_{{\mathrm{PO}}_6} $与压力的关系表明,PO6八面体在计算的整个压力范围内都较规则,且NaO12多面体的压缩性比PO6八面体的压缩性更大。电子结构计算表明,在Pnma-NaPO3的PO6八面体中,P的3p和3s轨道与O的2p轨道强烈混合,P―O键表现出的强共价性对稳定其斜方钙钛矿结构发挥了关键作用。

     

  • 图  常压下NaPO3P21/n (a)、Pmcn (b)和I41/a (c)晶体结构示意图

    Figure  1.  Crystal structures of NaPO3 with P21/n (a), Pmcn (b) and I41/a (c) space groups at ambient pressure

    图  NaPO3的常压β相(P21/n)、透辉石相(C2/c)、钙钛矿相(Pnma斜方相和Pm3m立方相)与钛铁矿相(R${ \overline 3} $)的焓差与压力关系

    Figure  2.  Pressure dependence of enthalpy difference for NaPO3 with P21/n, C2/c, Pnma, Pm3m and R${ \overline 3} $ structures

    图  计算获得的NaPO3的5种结构的单位化学式体积-压力关系

    Figure  3.  Pressure dependence of volume per formula for the five structures of NaPO3

    图  NaPO3钙钛矿结构Pm3m (a)和Pnma (b)的晶体结构

    Figure  4.  Crystal structures of NaPO3 with cubic Pm3m (a) and orthorhombic Pnma (b) perovskites structures

    图  计算得到的0 GPa下NaPO3 钙钛矿结构的Pm3m立方相(a)和Pnma斜方相(b)的声子谱

    Figure  5.  Calculated phonon spectra of NaPO3 with cubic Pm3m (a) and orthorhombic Pnma (b) perovskite structures at 0 GPa

    图  常压下Pnma-NaPO3的总态密度和分态密度

    Figure  6.  Density of state (DOS) and partical density of state (PDOS) of Pnma-NaPO3 at 0 GPa

    图  NaPO3斜方钙钛矿(Pnma)结构随压力的变化

    Figure  7.  Structural variations of NaPO3 with orthorhombic perovskite structure (Pnma) as a function of pressure

    表  1  0 GPa下NaPO3的5种结构在几何优化后的结构参数

    Table  1.   Structural parameters of five phases for NaPO3 at 0 GPa

    Phase VZ−1/(Å3·formula−1) a b c β/(°) Atom Wyckoff site x y z
    P21/n 66.460 11.445 6.074 7.669 85.91 Na1 4e 0.1949 0.9249 0.6067
    Na2 4e 0.0001 0.3295 0.8093
    P1 4e 0.1918 0.4206 0.4687
    P2 4e 0.0963 0.1538 0.1823
    O1 4e 0.1914 0.3465 0.6561
    O2 4e 0.1559 0.1988 0.3661
    O3 4e 0.1243 0.6207 0.4222
    O4 4e 0.1723 0.9435 0.1085
    O5 4e 0.1136 0.3513 0.0643
    O6 4e 0.0236 0.9388 0.7763
    C2/c 60.831 10.193 10.040 4.804 98.15 Na1 4e 0.5000 0.3967 0.2500
    Na2 4e 0.5000 0.2112 0.7500
    P 8f 0.2825 0.0880 0.2236
    O1 8f 0.1338 0.0912 0.1854
    O2 8f 0.3631 0.2083 0.3163
    O3 8f 0.3358 0.0361 0.0639
    R$ \overline 3 $ 48.990 4.618 15.915 Na 6c 0 0 0.3556
    P 6c 0 0 0.1646
    O 18f 0.3308 0.0527 0.2278
    Pm3m 40.691 3.440 Na 1a 0 0 0
    P 1b 0.5000 0.5000 0.5000
    O 3c 0.5000 0.5000 0
    Pnma 40.604 4.848 6.885 4.866 Na 4c 0.0240 0.2500 0.0042
    P 4b 0.5000 0 0
    O1 4c 0.0053 0.2500 0.5567
    O2 8d 0.2810 0.0285 0.2848
    下载: 导出CSV

    表  2  拟合得到的NaPO3的5种结构的状态方程参数

    Table  2.   Fitted parameters of equation of state for the five structures of NaPO3

    Phase V03 K0/GPa $K_0' $
    P21/n 531.84(32) 31.7(5) 5.16(13)
    C2/c 486.07(32) 47.8(5) 5.78(7)
    $R \overline 3 $ 293.35(12) 116.7(7) 4.81(3)
    Pnma 162.34(4) 215.7(1.1) 4.55(4)
    Pm3m 40.67(1) 235.6(1.2) 4.58(4)
    下载: 导出CSV

    表  3  0 GPa下Pnma-NaPO3的键长和键角

    Table  3.   Bond distances and bond angles of NaPO3 with orthorhombic perovskite structure (Pnma) at 0 GPa

    Structure Type Bond distance/Å Bond angle/(º)
    PO6 P―O(1) [×2] 1.729
    P―O(2) [×2] 1.744
    P―O(2) [×2] 1.757
    P―O1―P 161.62
    P―O2―P [×2] 160.23
    O1―P―O2 89.76
    89.65
    O2―P―O2 89.18
    NaO12 Na―O(1) 2.181
    Na―O(1) 2.301
    Na―O(2) [×2] 2.184
    Na―O(2) [×2] 2.390
    Na―O(2) [×2] 2.396
    Na―O(1) 2.583
    Na―O(1) 2.693
    Na―O(2) [×2] 2.800
    下载: 导出CSV
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  • 收稿日期:  2024-03-19
  • 修回日期:  2024-04-03
  • 录用日期:  2024-04-08
  • 刊出日期:  2024-09-29

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