Solid-liquid coexistence of the noble elements. II. Neon, krypton and xenon

TL;DR

This study explores the solid-liquid coexistence of noble gases neon, krypton, and xenon, demonstrating hidden scale invariance and enabling predictions of phase behavior using ab initio derived potentials.

Contribution

It extends previous work on argon to other noble gases, showing that hidden scale invariance applies and allows accurate predictions of phase coexistence properties.

Findings

Noble gases exhibit hidden scale invariance in their phase diagrams.

The SAAP potential effectively models noble gas phase behavior.

Predictions align with computational results for coexistence lines.

Abstract

The noble elements constitute the simplest group in the periodic table. At low temperatures or high pressures, the liquid phase solidifies into a face-centered cubic crystal structure (except helium). In the companion paper, we investigated the fcc solid-liquid coexistence of argon in the light of hidden scale invariance. Here we extend the investigation to neon, argon, krypton, and xenon. Computations are done using the SAAP potential, suggested by Deiters and Sadus [J. Chem. Phys 150, 134504 (2019)], derived from accurate ab initio calculations. The systems exhibit hidden scale invariance in the investigated part of the phase diagram, which makes it possible to predict the shape and property variations along the solid-liquid coexistence lines.