Premium
Atomistic Simulation of Structural and Mechanical Properties of the AMgF 3 (A = K, Rb, and Cs) Compounds Under Hydrostatic Pressure
Author(s) -
Sousa Afranio,
Lima Heveson
Publication year - 2020
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.26117
Subject(s) - hydrostatic pressure , interatomic potential , hydrostatic equilibrium , dielectric , thermodynamics , materials science , structural stability , brittleness , lattice (music) , molecular dynamics , chemistry , computational chemistry , physics , structural engineering , optoelectronics , quantum mechanics , acoustics , engineering
Structural, mechanical, elastic, and dielectric properties of the AMgF 3 (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. KMgF 3 and RbMgF 3 changed from brittle to ductile at approximately 2 GPa. These calculations play an important role in understanding the properties of the AMgF 3 (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.