First-principles calculations were systematically performed for 31 binary metal–hydrogen (M–H) systems on a set of 30 potential crystal structures selected on the basis of experimental data and possible interstitial sites. For each M–H system, the calculated enthalpies of formation were represented as functions of H composition. The zero-point energy correction was considered for the most stable hydrides via additional harmonic phonon calculations. The sequence of stable hydrides (ground-state) given by the convex hull was found in satisfactory agreement with the experimental data. In addition, new high pressure dihydrides and trihydrides were predicted, providing orientations for new materials synthesis. The overall results provide a global overview of hydride relative stabilities and relevant input data for thermodynamic modeling methods.

中文翻译：

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二元金属氢化物的系统第一性原理研究

第一原理计算是为31的二元金属-氢（系统地进行中号-H）上的一组实验数据和可能的间隙位置的基础上选择的30层潜在的晶体结构的系统。对于每个M-H系统，计算出的生成焓表示为H组成的函数。通过额外的谐波声子计算，可以考虑对最稳定的氢化物进行零点能量校正。发现由凸包给出的稳定氢化物（基态）的序列与实验数据令人满意。此外，还预测了新的高压二氢化物和三氢化物，为新材料的合成提供了方向。总体结果为热力学建模方法提供了氢化物相对稳定性和相关输入数据的全局概述。