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Synthesis and stability of tantalum hydride at high pressures

机译：高压钽脂化物的合成与稳定性

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摘要

Although many metal hydrides were predicted by theory, very few of those were so far realized in experiment. Here, we systematically investigated the Ta-H system below 85 GPa, and found that the hexagonal closepacked TaH similar to 2 can be gradually transformed into TaH similar to 3 above 60 GPa at room temperature. With the help of density-functional theory calculations, the space group of TaH similar to 3 can be determined as a I (4) over bar 3d phase, which is isostructural to the Domeykite mineral. Such structure is rather rare and was not predicted in the earlier theoretical works due to the large unit cell. We also tried laser heating at high pressures and found that temperature plays a key role in tuning the TaH similar to 3 phase to TaH similar to 2 phase; however, no other new tantalum hydrides were synthesized. During decompression, the TaH similar to 3 was completely decomposed to the TaH similar to 2 below 30 GPa. Further experiments are still required for the synthesis of other tantalum polyhydrides at a higher pressure range and for the comparison with the theoretical calculations.
机译：尽管通过理论预测了许多金属氢化物，但到目前为止，这些金属氢化物在实验中很少实现。在这里，我们系统地研究了低于85GPa的TA-H系统，发现类似于2的六边形封装TAH可以逐渐转化为在室温下类似于30gPA的3℃。在密度函数理论计算的帮助下，类似于3的TAH的空间组可以被确定为一杆3D相的I（4），这对于荷荷尼亚特矿物而言是IsoStronation。这种结构是相当稀有的，并且由于大型单元电池而在早期的理论作品中未预测。我们还在高压下尝试激光加热，发现温度在调谐与3相对于TAH类似于2相时的关键作用;然而，没有合成其他新的钽氢化物。在减压期间，与3类似于3的TAH，与低于30GPa以下的TAH完全分解。在更高的压力范围内合成其他钽多倍数，以及与理论计算的比较，仍然需要进一步的实验。

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  • 来源
    《Physical review》 |2019年第22期|224504.1-224504.6|共6页
  • 作者

    Ying Jianjun; Li Xue; Prakapenka Viktor V.; Liu Hanyu; Struzhkin Viktor V.; Greenberg Eran;

  • 作者单位

    Univ Sci & Technol China Dept Phys Hefei 230026 Anhui Peoples R China|Univ Sci & Technol China CAS Key Lab Strongly Coupled Quantum Matter Phys Hefei 230026 Anhui Peoples R China|Carnegie Inst Sci Geophys Lab Washington DC 20015 USA|Carnegie Inst Sci Geophys Lab HPCAT Argonne IL 60439 USA;

    Jilin Univ Innovat Ctr Computat Phys Methods & Software Coll Phys Changchun 130012 Jilin Peoples R China|Jilin Univ State Key Lab Superhard Mat Coll Phys Changchun 130012 Jilin Peoples R China;

    Univ Chicago Ctr Adv Radiat Sources 5640 South Ellis Ave Chicago IL 60637 USA;

    Jilin Univ Innovat Ctr Computat Phys Methods & Software Coll Phys Changchun 130012 Jilin Peoples R China|Jilin Univ State Key Lab Superhard Mat Coll Phys Changchun 130012 Jilin Peoples R China;

    Carnegie Inst Sci Geophys Lab Washington DC 20015 USA;

    Univ Chicago Ctr Adv Radiat Sources 5640 South Ellis Ave Chicago IL 60637 USA;

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