三元运算
超导电性
氢化物
氢
密度泛函理论
金属
金属氢
氢气储存
硼
化学稳定性
Atom(片上系统)
格子(音乐)
化学物理
环境压力
化学
相图
多面体
材料科学
相(物质)
热力学
计算化学
凝聚态物理
冶金
物理
有机化学
声学
计算机科学
嵌入式系统
程序设计语言
几何学
数学
作者
Katerina P. Hilleke,Eva Zurek
标识
DOI:10.1002/anie.202207589
摘要
The high critical superconducting temperatures (Tc s) of metal hydride phases with clathrate-like hydrogen networks have generated great interest. Herein, we employ the Density Functional Theory-Chemical Pressure (DFT-CP) method to explain why certain electropositive elements adopt these structure types, whereas others distort the hydrogenic lattice, thereby decreasing the Tc . The progressive opening of the H24 polyhedra in MH6 phases is shown to arise from internal pressures exerted by large metal atoms, some of which may favor an even higher hydrogen content that loosens the metal atom coordination environments. The stability of the LaH10 and LaBH8 phases is tied to stuffing of their shared hydrogen network with either additional hydrogen or boron atoms. The predictive capabilities of DFT-CP are finally applied to the Y-X-H system to identify possible ternary additions yielding a superconducting phase stable to low pressures.
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