论文标题

贵族元素的固定液体共存。 ii。霓虹灯,k和Xenon

Solid-liquid coexistence of the noble elements. II. Neon, krypton and xenon

论文作者

Singh, Aditya N., Dyre, Jeppe C., Pedersen, Ulf R.

论文摘要

贵族元素构成了周期表中最简单的群体。在低温或高压下,液相凝固成面部以面式的立方晶体结构(氦气除外)。在同伴论文中,我们根据隐藏的规模不变性研究了氩气的FCC固液共存。在这里,我们将调查扩展到霓虹灯,氩,k和Xenon。使用Deiters和Sadus建议的SAAP电位进行计算[J.化学Phys 150,134504(2019)],源自准确的AB始于计算。该系统在相图的调查部分中表现出隐藏的尺度不变性,这使得可以预测沿固液并存线的形状和属性变化。

The noble elements constitute the simplest group in the periodic table. At low temperatures or high pressures, the liquid phase solidifies into a face-centered cubic crystal structure (except helium). In the companion paper, we investigated the fcc solid-liquid coexistence of argon in the light of hidden scale invariance. Here we extend the investigation to neon, argon, krypton, and xenon. Computations are done using the SAAP potential, suggested by Deiters and Sadus [J. Chem. Phys 150, 134504 (2019)], derived from accurate ab initio calculations. The systems exhibit hidden scale invariance in the investigated part of the phase diagram, which makes it possible to predict the shape and property variations along the solid-liquid coexistence lines.

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