Theoretical study on RbCl crystal with M\"{o}bius inverse potentials

TL;DR

This paper introduces a new M"{o}bius lattice inversion-based potential model for RbCl, enabling accurate predictions of structural, elastic, phase transition, and melting properties without experimental data.

Contribution

The study develops a novel potential model derived from the M"{o}bius lattice inversion method, improving upon empirical models for RbCl crystal simulations.

Findings

Structural and elastic properties match experimental data.

Estimated high-pressure B1-B2 transition at about 1.09 GPa.

Simulated melting point close to 990-995K, aligning with experiments.

Abstract

The alkali halides have been studied very frequently for their simple structures and interesting properties, for example, the high-pressure induced transition$^1$. There are several successful models that can be employed. The most famous model of them is the Tosi-Fumi interionic potential$^2$ which is an empirical potential derived from the experimental data. Whereas, here we developed a new potential model based on the M\"{o}bius lattice inversion method$^{3,4}$, which can be derived directly from the cohesive energy curve without any experimental data and is more effective than the ab initial calculation. With the M\"{o}bius interionic potentials, we calculated the structural and elastic properties of RbCl crystal. The results are in good agreement with experiments. We also studied the high-pressure induced B1-B2 transition of RbCl crystal and estimated approximately the transition-point which is about 1.09GPa. Further more, we used this potential model to simulate the RbCl melting with molecular dynamics. The calculated melt-point is approximately 990K$\sim$995K, close to the experimental data.