Fcc-bcc transition for Yukawa interactions determined by applied strain deformation

TL;DR

This paper precisely determines the bcc-fcc phase transition line in Yukawa systems using strain deformation calculations, revealing differences from earlier simulation results and phenomenological models.

Contribution

It provides a high-precision transition line for Yukawa systems based on work calculations, improving understanding of phase behavior under strain.

Findings

Transition line differs quantitatively from previous studies

The bcc-fcc-fluid triple point occurs at a higher inverse screening length

Results offer refined insights into phase stability in Yukawa systems

Abstract

Calculations of the work required to transform between bcc and fcc phases yield a high-precision bcc-fcc transition line for monodisperse point Yukawa (screened-Couloumb) systems. Our results agree qualitatively but not quantitatively with previously published simulations and phenomenological criteria for the bcc-fcc transition. In particular, the bcc-fcc-fluid triple point lies at a higher inverse screening length than previously reported.