Crystal stability of heavy-rare-gas solids on the melting line.
Crystal stability of heavy-rare-gas solids on the melting line.
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重稀有气体固体在熔线上的晶体稳定性。
DOI：
10.1103/physrevb.48.2988
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发表时间：
1993
期刊：
影响因子：
--
通讯作者：
Ree
中科院分区：
文献类型：
--
作者：
Choi;Ree
与静态能量预测相反，重稀有气体在很大的温度范围内凝固成面心立方相，而不是六方密排相。应用我们最新的微扰理论和硬球径向分布函数，在重-稀有气体固体的熔点附近给出了与实验相符的结论计算。观测到的稳定性是由于对亥姆霍兹自由能的热贡献远远超过了相对的静态项。这里使用的Lennard-Jones势能将这些固体的熔化数据复制到1 Gpa。
Contrary to static-energy predictions favoring a hexagonal-close-packed phase, heavy rare gases solidify into a face-centered-cubic phase over a large temperature range. Our recent perturbation theory and hard-sphere radial distribution functions are applied to give a conclusive calculation that agrees with experiment near the melting lines of heavy-rare-gas solids. The observed stability is due to thermal contributions to the Helmholtz free energy which far exceed the opposing static term. The Lennard-Jones potentials used here reproduce melting data of these solids to 1 GPa.