Anomalous thermophysical properties and electride transition in fcc potassium,Physical Review B

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Anomalous thermophysical properties and electride transition in fcc potassium
Physical Review B ( IF 3.2 ) Pub Date : 2021-09-27 , DOI: 10.1103/physrevb.104.104107
Long Zhao ₁ , Hongxiang Zong _{1,

2} , Xiangdong Ding ₁ , Jun Sun ₁ , Graeme J. Ackland ₂

Affiliation

Alkali metals undergo an electride transition with excess electrons localized in interstices and acting as anionic interstitial quasi-atoms (ISQs). Less is known about the role of electride transition in changing their thermophysical properties. Here, taking potassium as an example, we investigated the thermodynamic and dynamic properties in the face-centered cubic (fcc) phase region where an electride transition occurs when increasing pressure. With the help of machine-learning-enhanced molecular dynamic simulations and density functional theory calculations, we show property anomalies over a wide pressure range of 10–20 GPa but no accompanying structural transformations. Furthermore, we find that these anomalies in solid potassium are stronger at lower temperatures due to the more electron-localized nature of ISQs. Our findings unveil the rich phenomena in electrides and could deepen our understanding on electride phase transition.

中文翻译：

fcc钾中的异常热物理性质和电子跃迁

碱金属经历电子跃迁，过量电子位于间隙中并充当阴离子间隙准原子 (ISQ)。关于电子化转变在改变其热物理性质方面的作用知之甚少。在这里，以钾为例，我们研究了面心立方 (fcc) 相区域的热力学和动力学特性，在该区域中，当压力增加时会发生电子跃迁。在机器学习增强的分子动力学模拟和密度泛函理论计算的帮助下，我们在 10-20 GPa 的宽压力范围内显示了性质异常，但没有伴随的结构转变。此外，我们发现固体钾的这些异常在较低温度下更强，因为 ISQ 的电子定位性更强。

更新日期：2021-09-28

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