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Pressure-induced the formation of Mg(CH3)2 and Ca(CH3)2 studied by the first principles
Solid State Communications ( IF 2.1 ) Pub Date : 2020-10-01 , DOI: 10.1016/j.ssc.2020.114027
Changbo Chen , Ying Xu , Dawei Zhou , Fubo Tian

Abstract Hydrogen-rich materials have always attracted the interest for the crystal structures and electronic properties under high pressures. The crystal structures of alkaline earth compounds Mg(CH3)2 and Ca(CH3)2 have been predicted by employing a particle swarm optimization algorithm at high pressures. The P-3c1 phases of the both compounds were synthesized at about 17.5 GPa and 3 GPa, respectively. The current thermodynamical calculations reveal that the P-3c1 phases are the most stable up to 50 GPa. No imaginary phonon frequencies in the whole Brillouin zone indicate the P-3c1stuctures of Mg(CH3)2 and Ca(CH3)2 are dynamically stable. The computations of the elastic constants indicate P-3c1 structures satisfy the mechanical stability criteria under high pressures. The strong covalent bonds between C atoms and H atoms have been proved by the electronic properties and population analysis, which confirms that the CH3 groups can exist stable.

中文翻译:

通过第一性原理研究压力诱导形成 Mg(CH3)2 和 Ca(CH3)2

摘要 富氢材料在高压下的晶体结构和电子特性一直备受关注。碱土金属化合物 Mg(CH3)2 和 Ca(CH3)2 的晶体结构已通过在高压下采用粒子群优化算法进行预测。两种化合物的 P-3c1 相分别在约 17.5 GPa 和 3 GPa 下合成。目前的热力学计算表明,P-3c1 相在 50 GPa 下最为稳定。整个布里渊区中没有虚声子频率表明Mg(CH3)2和Ca(CH3)2的P-3c1结构是动态稳定的。弹性常数的计算表明 P-3c1 结构满足高压下的机械稳定性标准。
更新日期:2020-10-01
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