论文标题
基于最密集的三元球包装的第四纪氢化物的预测
Prediction of quaternary hydrides based on densest ternary sphere packings
论文作者
论文摘要
我们基于（13-2-1）和（13-3-1）结构详尽地搜索了第四纪金属氢化物，这些结构是立方系统中假定的两个最密集的三元球体包装[R. koshoji \ textit {et al。}，phys。 Rev. E \ textbf {104}，024101（2021）]。 73304候选氢化物是通过将小球替换为氢原子，培养基，大和第四球，带有金属原子。特别是，用氢原子代替小球会产生非常规氢的sublattices。我们通过几何优化，恒定的压力分子动力学模拟和静水压力下的声子计算在候选物中筛选不稳定的氢化物，并在$ 10 $ GPA的情况下进行计算，并鉴定了23个具有静态和动态稳定性的氢化物，包括$ \ MATHRM {H} _ {12} _ {12}} \ MATHRM {SC} \ MATHRM {sc} \ MATHRM {Y} \ Mathrm {La} $和$ \ Mathrm {H} _ {12} \ Mathrm {Ti} \ Mathrm {ni} _ {3} \ Mathrm {ba} $。我们预计，通过对73304氢化物的详尽搜索进行筛选的氢化物的23个候选者提供了一个指南，以缩小搜索空间的搜索空间，以实验Quaternary Metal Hydrides的实验合成。
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 \textit{et al.}, Phys. Rev. E \textbf{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 $\mathrm{H}_{12} \mathrm{Sc} \mathrm{Y}_{2} \mathrm{La}$ and $\mathrm{H}_{12} \mathrm{Ti} \mathrm{Ni}_{3} \mathrm{Ba}$. 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.
