Prediction of quaternary hydrides based on densest ternary sphere packings
Prediction of quaternary hydrides based on densest ternary sphere packings
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DOI：
10.1103/physrevmaterials.6.114802
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发表时间：
2022-06
影响因子：
3.4
通讯作者：
Ryotaro Koshoji;M. Fukuda;M. Kawamura;T. Ozaki
中科院分区：
文献类型：
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作者：
Ryotaro Koshoji;M. Fukuda;M. Kawamura;T. Ozaki
本文基于立方体系中的两种假定的三元球堆积结构（13-2-1）和（13-3-1），对四元金属配合物进行了详尽的研究[R. Koshoji等人，Phys.Rev.E104，024101（2021）]。73304个候选粒子是通过用氢原子取代小球体，用金属原子取代中、大和第四球体而产生的。特别地，用氢原子取代小球，得到了非常规的氢亚晶格。我们通过几何优化、恒压分子动力学模拟和10 GPa静水压力下的声子计算，筛选出候选化合物中不稳定的氢化物，并鉴定出23种具有静态和动态稳定性的氢化物，包括H 12 ScY 2 La和H 12 TiNi 3 Ba。我们期望通过对73304个化合物的穷举搜索筛选出的23个候选化合物为缩小季金属化合物的实验合成中的试验搜索空间提供指导。
We exhaustively search quaternary metal hydrides based on the (13-2-1) and (13-3-1) structures that are the two of the putative densest ternary sphere packings in cubic systems [R. Koshoji et al. , Phys. Rev. E 104 , 024101 (2021)]. The 73304 candidate hydrides are generated by substituting the small spheres with hydrogen atoms, the medium, large, and fourth spheres with metallic atoms. Especially, the substitution of the small spheres with hydrogen atoms gives the unconventional hydrogen sublattices. We screen unstable hydrides in the candidates through geometrical optimizations, constant pressure molecular dynamics simulations, and phonon calculations under hydrostatic pressure of 10 GPa, and identify 23 hydrides with static and dynamic stability, including H 12 ScY 2 La and H 12 TiNi 3 Ba. We expect that the 23 candidates of hydrides screened by the exhaustive search for 73304 hydrides provide a guideline to narrow down the search space for trials in the experimental synthesis of quaternary metal hydrides.