高氯酸钠高压相变的拉曼光谱证据

何运鸿 田雨 赵慧芳 姜峰 谭大勇 肖万生

何运鸿, 田雨, 赵慧芳, 姜峰, 谭大勇, 肖万生. 高氯酸钠高压相变的拉曼光谱证据[J]. 高压物理学报, 2018, 32(4): 041201. doi: 10.11858/gywlxb.20180543
引用本文: 何运鸿, 田雨, 赵慧芳, 姜峰, 谭大勇, 肖万生. 高氯酸钠高压相变的拉曼光谱证据[J]. 高压物理学报, 2018, 32(4): 041201. doi: 10.11858/gywlxb.20180543
HE Yunhong, TIAN Yu, ZHAO Huifang, JIANG Feng, TAN Dayong, XIAO Wansheng. Raman Evidences for Phase Transition of Sodium Perchlorate at High Pressure[J]. Chinese Journal of High Pressure Physics, 2018, 32(4): 041201. doi: 10.11858/gywlxb.20180543
Citation: HE Yunhong, TIAN Yu, ZHAO Huifang, JIANG Feng, TAN Dayong, XIAO Wansheng. Raman Evidences for Phase Transition of Sodium Perchlorate at High Pressure[J]. Chinese Journal of High Pressure Physics, 2018, 32(4): 041201. doi: 10.11858/gywlxb.20180543

高氯酸钠高压相变的拉曼光谱证据

doi: 10.11858/gywlxb.20180543
基金项目: 

国家自然科学基金 41572030

中国科学院战略性先导科技专项(B类) XDB18010403

详细信息
    作者简介:

    何运鸿(1992-), 女, 硕士研究生, 主要从事高压矿物学研究.E-mail:heyunhong@gig.ac.cn

    通讯作者:

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

  • 中图分类号: O521.2;P311.9

Raman Evidences for Phase Transition of Sodium Perchlorate at High Pressure

  • 摘要: 利用金刚石压腔高压装置,在0~20 GPa压力范围对高氯酸钠(NaClO4)开展室温高压原位拉曼光谱测试,结合密度函数理论,计算NaClO4几种可能结构的拉曼光谱,研究NaClO4的压致相变现象,并确定其高压相晶体结构。实验结果显示:常温下硬石膏型结构的NaClO4在约4 GPa时开始相变,在低压相ClO4-四面体内模振动ν1Ag)拉曼峰的低波数侧出现新峰,并在ν2ν3ν4波数区出现多个新峰,反映高压相仍保持ClO4-四面体配位特征;如同NaClO4低压相,高压相也未观察到离子间的晶格振动峰;相变在6.1 GPa时转变完全,直到最高实验压力19.5 GPa,也没有观察到进一步的相变现象。卸压过程中,于3.1 GPa开始从高压相转变成低压硬石膏相,1.7 GPa时相变完成。对比8.8 GPa实验观察的NaClO4高压相拉曼光谱和理论计算的8.0 GPa时3种可能高压相(AgMnO4型、重晶石型和独居石型)的拉曼光谱发现,实验观测结果与计算的独居石型结构基本一致,而与AgMnO4型结构和重晶石型结构有明显差别。由此确定实验观察的NaClO4高压相为独居石型结构,与相同结构的典型矿物硬石膏(CaSO4)于2 GPa转变成独居石结构相一致。上述实验现象表明,NaClO4在4 GPa左右发生可逆的重构型相变,与文献报道的NaClO4于2 GPa左右转变成AgMnO4型结构、于3 GPa左右进一步转变成重晶石型结构不一致,推测可能与他们的样品中含有少量水有关,或与高温高压实验环境有关,高压同时高温也许导致NaClO4更复杂的变化。研究结果对于理解火星上广泛存在的高氯酸盐是否与火星内部火山作用相关,以及地球内部氯元素在板块俯冲、地幔柱等物质循环过程中的可能变化和作用有所助益。

     

  • 图  NaClO4和NaClO4·H2O常压拉曼光谱(星号标记的885和960cm-1峰为ClO4-四面体内模ν2振动的倍频峰)

    Figure  1.  Raman spectra of anhydrite-type NaClO4 and NaClO4·H2O at ambient conditions (Asterisks indicate overtones of the ClO4- tetrahedra internal modes of ν2 located at 885 and 960cm-1)

    图  加压和卸压过程中NaClO4的代表性拉曼光谱(图 2(a)显示加压过程,其中4.1GPa曲线指示NaClO4开始相变;图 2(b)表示卸压过程,3.5GPa曲线表示相变开始。箭头及对应数字指示相变过程中出现的新峰。Ⅰ和Ⅱ分别代表硬石膏相和独居石相,Ⅰ+Ⅱ和(Ⅰ+Ⅱ)分别代表加压和卸压过程中两相共存。ν2ν3ν4振动区间纵坐标放大1倍)

    Figure  2.  Several representative Raman spectra of NaClO4 observed at various pressures (The Fig. 2(a) shows Raman spectra collected in the compressing process, in which the 4.1GPa profile indicates the beginning of phase transition.The Fig. 2(b) displays Raman spectra observed in the decompressing process, in which the 3.5GPa spectrum manifests the phase transition occurring.The arrows and its corresponding numbers denote the emerging new peaks. Ⅰ, Ⅱ, Ⅰ+Ⅱ, and (Ⅰ+Ⅱ) correspond to anhydrite-type, monazite-type and two-phase coexistence of NaClO4 in compression and decompression, respectively.In the graphics, the vertical axis of the ν2, ν3 and ν4 sections are doubled.)

    图  NaClO4拉曼频率随压力的变化关系(Ⅰ和Ⅱ分别代表硬石膏相和独居石相,Ⅰ+Ⅱ和(Ⅰ+Ⅱ)分别代表加压和卸压过程中两相共存;三角形和圆形分别表示硬石膏相和独居石相,实心和空心分别代表加压过程和卸压过程)

    Figure  3.  Pressure dependence of Raman vibrational modes of NaClO4 (The Roman letters of Ⅰ, Ⅱ, Ⅰ+Ⅱ, (Ⅰ+Ⅱ) correspond to anhydrite-type, monazite-type and two-phase coexistence of NaClO4 on compression and decompression, respectively.The triangles and cycles denote the anhydrite-type and monazite type NaClO4, of which solid and open symbols indicate the compressing and decompressing process, respectively.)

    图  含少量水的NaClO4在加压过程中的代表性拉曼光谱(2.0GPa曲线表示开始相变,4.2GPa曲线表示两相共存。图中ν2ν3ν4的振动区间纵坐标放大1倍)

    Figure  4.  Representative Raman spectra of NaClO4 with minor water at various pressures observed in compression process (The 2.0GPa spectrum suggests the beginning of phase transition, indicated by the new Raman frequency bands.The 4.2GPa spectrum reflects coexistence of the high-pressure phase and low-pressure phase of NaClO4. The vertical axis of the ν2, ν3, ν4 sections are doubled.)

    图  实验观察和理论计算的NaClO4拉曼光谱(曲线a和曲线c分别为常压和8.8GPa时实验观测的拉曼光谱,曲线b为理论计算的1.5GPa时NaClO4硬石膏相的拉曼光谱,曲线d、e、f分别为理论计算的8.0GPa时独居石相﹑重晶石相和AgMnO4相NaClO4的拉曼光谱)

    Figure  5.  Calculated Raman spectra of anhydrite-type, monazite-type, barite-type, and AgMnO4-type NaClO4 and experimental spectra (Experimental spectra collected at 0.1MPa and 8.8GPa are shown as a and c curves.The b spectrum is the calculated Raman spectrum at 1.5GPa with anhydrite-type structure.The d, e, f curves are the calculated Raman spectra at 8.0 GPa with monazite-type, barite-type, and AgMnO4-type structure, respectively.)

    表  1  群论预测NaClO4硬石膏相、独居石相、AgMnO4相和重晶石相的拉曼振动模

    Table  1.   Group theory prediction of Raman modes of anhydrite-type, monazite-type, AgMnO4-type, and barite-type NaClO4

    Internal vibrationalmodes Symmetry classification
    Anhydrite-type Monazite-type AgMnO4-type Barite-type
    ν1 Ag Ag+Bg Ag+Bg Ag+B2g
    ν2 Ag+B2g 2Ag+2Bg 2Ag+2Bg Ag+B1g+ B2g+B3g
    ν3 Ag+B1g+B3g 3Ag+3Bg 3Ag+3Bg 2Ag+B1g+ 2B2g+ B3g
    ν4 Ag+B1g+B3g 3Ag+3Bg 3Ag+3Bg 2Ag+B1g+ 2B2g+ B3g
    Total 6Ag+5B1g+2B2g+5B3g 18Ag+ 18Bg 18Ag+ 18Bg 11Ag+7B1g+11B2g+7B3g
    下载: 导出CSV

    表  2  实验观察(0.1MPa)及理论计算(1.5GPa)的硬石膏型NaClO4拉曼频率及其归属

    Table  2.   Raman modes assignment and frequencies of anhydrite-type NaClO4 observed at 0.1MPa and calculated at 1.5GPa

    Internal vibrational modes Symmetry classification Raman frequency/cm-1
    Exp. Calc. Ref.[30] Ref.[31]
    ν2 B2g 444 424 444 444
    Ag 481 466 484 483
    ν4 B1g 620 593 620 629
    B3g 628 600 6296 620
    Ag 655 635 654 629
    ν1 Ag 952 932 953 953
    ν3 B1g 1089 1069 1088 1148
    Ag 1098 1085 1097 1145
    B3g 1146 1132 1148 1087
    下载: 导出CSV

    表  3  NaClO4硬石膏相和独居石相的拉曼频率随压力的变化

    Table  3.   Pressure coefficients of observed Raman bands for anhydrite-type and monazite-type NaClO4

    Anhydrite-type Monazite-type
    Internal vibrationalmodes Symmetryclassification ω/cm-1
    (p=3.0GPa)
    (dω/dp)/
    (cm-1·GPa-1)
    Internal vibrationalmodes Symmetryclassification ω/cm-1(p=7.0GPa) (dω/dp)/(cm-1·GPa-1)
    ν2 B2g 446 0.5(2) ν2 Bg 465 2.2(1)
    Ag 496 4.1(2) Ag 480 2.4(0)
    ν4 B1g 625 1.5(1) Ag 497 2.4(1)
    B3g 635 2.0(2) Bg 510 2.6(1)
    Ag 668 3.3(4) ν4 Ag 619 0.8(1)
    ν1 Ag 974 6.8(3) Bg 631 1.4(1)
    ν3 B1g 1102 3.9(1) Ag 643 1.8(1)
    Ag 1116 5.3(1) Bg 659 2.3(1)
    B3g 1174 7.8(7) Ag 667 1.8(1)
    ν1 Ag 986 4.7(1)
    ν3 Ag 1113 3.9(1)
    Ag 1132 4.1(1)
    Ag 1148 4.3(1)
    Bg 1160 3.9(1)
    Bg 1172 5.0(1)
    Bg 1208 5.3(2)
    Note:Numbers in parentheses indicate standard deviation.
    下载: 导出CSV
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  • 收稿日期:  2018-04-23
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