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Pressure-induced decomposition of binary lanthanum intermetallic compounds

机译：二元镧金属间化合物的压力诱导分解

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摘要

We present a comprehensive study on structural and electronic properties of lanthanum intermetallic compounds (M_xLa_y, M = Be, Mg, Al, Ga, In. Tl, Pb. and Bi) under high pressure. By using a swarm intelligence structure search method combined with first-principles calculations, pressure-induced phase transitions of M_xLa_y were investigated, with several new structures predicted. A universal yet intriguing phenomenon was found: that is. all of these compounds will decompose into elemental solids at certain pressures, which is against the general intuition that extreme pressure always stabilizes and densifies materials. Mechanical analysis suggests that this anomalous behavior is associated to the elastic moduli and interatomic interaction in M_xLa_y, and their changes under extreme pressure. A low bulk modulus and larger atomic volume of La result in a smaller volume for the elemental mixture compared to their compound at high pressures, which leads to an energetically favorable PV work and enthalpy for the elemental mixture. Furthermore, the external pressure tends to weaken the La-M electrostatic interaction in compounds as evidenced by the reduced charge transfer between La and M, which in turn modifies the electronegativity of La and M and destabilizes the compounds. Our results shed light on the high-pressure behaviors of La-based intermetallic compounds and provide important guidance for understanding other La-like intermetallic compounds at high pressures.
机译：我们在高压下，对镧白质化合物的结构和电子性质（M_XLA_Y，M =，Mg，Al，Ga，。T1，Pb。和Bi）进行了综合研究。通过使用群体智能结构搜索方法与第一原则计算结合，研究了M_XLA_Y的压力诱导的相位过渡，有几种新结构预测。发现了一种普遍但有趣的现象：即。所有这些化合物都会在某些压力下分解成元素固体，这是针对极端压力始终稳定和致密材料的一般直觉。机械分析表明，这种异常行为与M_XLA_Y中的弹性模和外部组相互作用相关，其在极压下的变化。对于在高压下的化合物相比，La的低块状模量和La的较大原子体积导致元素混合物的体积较小，这导致元素混合物的能量有利的PV工作和焓。此外，外部压力倾向于削弱化合物中的La-M静电相互作用，如La和M之间的电荷转移所证明的，这反过来改变了La和M的电负性并使化合物变得破坏了稳定性。我们的结果阐明了LA基金属间化合物的高压行为，并提供了在高压下理解其他LA样金属化合物的重要指导。

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  • 来源
    《Physical review》 |2020年第18期|184113.1-184113.7|共7页
  • 作者

    Xin Yang; Hefei Li; Hanyu Liu; Hui Wang; Yansun Yao; Yu Xie;

  • 作者单位

    International Center for Computational Method and Software & State Key Laboratory for Superhard Materials & Key laboratory of Physics and Technology for Advanced Batteries (Ministry of Education) College of Phvsics Jilin University Changchun 130012 China;

    International Center for Computational Method and Software & State Key Laboratory for Superhard Materials & Key laboratory of Physics and Technology for Advanced Batteries (Ministry of Education) College of Phvsics Jilin University Changchun 130012 China;

    International Center for Computational Method and Software & State Key Laboratory for Superhard Materials & Key laboratory of Physics and Technology for Advanced Batteries (Ministry of Education) College of Phvsics Jilin University Changchun 130012 China;

    International Center for Computational Method and Software & State Key Laboratory for Superhard Materials & Key laboratory of Physics and Technology for Advanced Batteries (Ministry of Education) College of Phvsics Jilin University Changchun 130012 China;

    Department of Physics and Engineering Phvsics University of Saskatchewan 116 Science Place Saskatoon Saskatchewan S7N 5E2 Canada;

    International Center for Computational Method and Software & State Key Laboratory for Superhard Materials & Key laboratory of Physics and Technology for Advanced Batteries (Ministry of Education) College of Phvsics Jilin University Changchun 130012 China;

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