高压下Ne与离子晶体的反应机制

Driving factor of neon reaction with ionic compounds at high pressure

  • 摘要: 通过第一性原理计算后发现,高压下Ne与离子晶体可在一定压强范围内形成稳定或亚稳定结构,稳定性驱动因素为长程静电能的减小.为验证该结论,将Ne分别与Na2O、Na2S、K2O和K2S在高压下混合,通过数值计算并分析后发现,在一定压强范围内所形成的结构为稳态或亚稳态.该工作系统总结的含Ne化合物的稳定性来源,对探究Ne在高压下的性质有重要意义.

     

    Abstract: First-principle-study reveals stability or metastability of neon reactivity with ionic compounds at high pressure. The stability-driven factor is reduction of long-range Coulomb energy of the lattice. To verify this conclusion, neon was mixed with sodium oxide, sodium sulfide, or with potassium oxide and potassium sulfide, respectively, at high pressure. The resulting structures formed in a certain pressure range were found to be stable or metastable through numerical calculations and analysis. The source of stability of neon-containing compounds is summarized. This is of great significance in exploring the properties of neon at high pressures.

     

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