Pressure-Temperature Phase Diagram of Lithium, Predicted by Embedded Atom Model Potentials.,The Journal of Physical Chemistry B

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Pressure-Temperature Phase Diagram of Lithium, Predicted by Embedded Atom Model Potentials.
The Journal of Physical Chemistry B ( IF 2.8 ) Pub Date : 2020-06-16 , DOI: 10.1021/acs.jpcb.0c03882
Jordan Dorrell ₁ , Livia B Pártay ₁

Affiliation

In order to study the performance of interatomic potentials and their reliability at higher pressures, the phase diagrams of two different embedded-atom-type potential models (EAMs) and a modified embedded-atom model (MEAM) of lithium are compared. The calculations were performed by using the nested sampling technique in the pressure range 0.01–20 GPa, in order to determine the liquid–vapor critical point, the melting curve, and the different stable solid phases of the compared models. The low-pressure stable structure below the melting line is found to be the body-centered-cubic (bcc) structure in all cases, but the higher pressure phases and the ground-state structures show a great variation, being face-centered cubic (fcc), hexagonal close-packed (hcp), a range of different close-packed stacking variants, and highly symmetric open structures are observed as well. A notable behavior of the EAM of Nichol and Ackland (Phys. Rev. B: Condens. Matter Mater. Phys.2016, 93, 184101) is observed, that the model displays a maximum temperature in the melting line, similarly to experimental results.

中文翻译：

锂的压力-温度相图，由嵌入的原子模型电势预测。

为了研究高压下原子间电势的性能及其可靠性，比较了两种不同的锂嵌入式原子型电势模型（EAM）和改进型嵌入式原子模型（MEAM）的相图。通过使用嵌套采样技术在0.01-20 GPa的压力范围内进行计算，以确定比较模型的液汽临界点，熔融曲线和不同的稳定固相。熔融线以下的低压稳定结构在所有情况下均为体心立方（bcc）结构，但高压相和基态结构表现出很大的变化，为面心立方（ fcc），六边形密排（hcp），一系列不同的密排堆叠变体，并且观察到高度对称的开放结构。Nichol和Ackland的EAM的显着行为（物理版本B：冷凝。物质。物理 2016，93，184101）被观察到的，该模型显示的最大温度在熔化线，类似于实验结果。

更新日期：2020-07-16

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