Atomistic Simulation of Structural and Mechanical Properties of the AMgF 3 (A = K, Rb, and Cs) Compounds Under Hydrostatic Pressure,Journal of Computational Chemistry

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Atomistic Simulation of Structural and Mechanical Properties of the AMgF 3 (A = K, Rb, and Cs) Compounds Under Hydrostatic Pressure
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2019-12-11 , DOI: 10.1002/jcc.26117
Afranio Sousa ₁ , Heveson Lima ₂

Affiliation

Structural, mechanical, elastic, and dielectric properties of the AMgF3 (A = K, Rb, and Cs) compounds were investigated using classical atomistic simulation. A new set of interatomic potentials was developed for these compounds. Lattice parameters and interatomic distances have shown to accurately reproduce all structures, with very close agreement to the experimental data. In all cases, the relative error is below 0.5%. Effect of hydrostatic pressure in the structural, mechanical, elastic, and dielectric properties of these materials were studied from 0 up to 50 GPa. Compounds behavior and stability under pressure were analyzed. KMgF3 and RbMgF3 changed from brittle to ductile at approximately 2 GPa. These calculations play an important role in understanding the properties of the AMgF3 (A = K, Rb, and Cs) compounds under pressure, and open up a new opportunity to study defects in this class of materials. © 2019 Wiley Periodicals, Inc.

中文翻译：

静水压力下 AMgF 3（A = K、Rb 和 Cs）化合物的结构和机械性能的原子模拟

使用经典原子模拟研究了 AMgF3（A = K、Rb 和 Cs）化合物的结构、机械、弹性和介电特性。为这些化合物开发了一组新的原子间势。晶格参数和原子间距离已显示准确再现所有结构，与实验数据非常一致。在所有情况下，相对误差都低于 0.5%。从 0 到 50 GPa，研究了静水压力对这些材料的结构、机械、弹性和介电性能的影响。分析了化合物在压力下的行为和稳定性。KMgF3 和 RbMgF3 在大约 2 GPa 时从脆性变为韧性。这些计算对于理解 AMgF3（A = K、Rb 和 Cs）化合物在压力下的性质具有重要作用，并开辟了研究此类材料缺陷的新机会。© 2019 威利期刊公司。

更新日期：2019-12-11

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