Recently, the study of superconductive hydrides with high critical temperature (T_c) has attracted considerable attention in high-pressure community due to the finding of 240 K in YH₉ at ~200 GPa and 250–260 K in LaH₁₀ at 170–190 GPa. In this work, we performed structure searches on the exploration of the crystal structure and the superconductivity in ternary N–Si–H system at high pressure via a particle swarm optimization structure prediction methodology in combination with the first-principles electronic structure framework. As a result, our first-principles calculations show that a metastable phase NSiH₁₁ is a potential superconductor T_c of 98–110 K at 300 GPa. This high superconductivity is associated with the H–H interaction among H₂ units.

最近，由于在约200 GPa的YH ₉中发现了240 K，在170-190的LaH ₁₀中发现了250-260 K ，所以对高临界温度（T _c）的超导氢化物的研究在高压领域引起了相当大的关注。GPa。在这项工作中，我们结合第一原理电子结构框架，通过粒子群优化结构预测方法对高压N–Si–H三元体系的晶体结构和超导性进行了结构搜索。结果，我们的第一性原理计算表明，亚稳相NSiH ₁₁是潜在的超导体T _c在300 GPa时达到98–110K。这种高超导性与H ₂单元之间的H–H相互作用有关。