Monte-Carlo simulation of supercooled liquids using a self-consistent local temperature

TL;DR

This paper introduces a novel Monte Carlo simulation method combining energy conservation and spin exchange to model supercooled liquids, capturing key dynamic features like the boson peak and non-Arrhenius relaxation.

Contribution

It presents a new simulation approach that integrates self-consistent local temperature with microcanonical dynamics for supercooled liquids.

Findings

Simulation reproduces boson peak in high-frequency response

Captures non-Debye relaxation and non-Arrhenius activation

Models heterogeneity through finite-size spin exchange constraints

Abstract

We combine Creutz energy conservation with Kawasaki spin exchange to simulate the microcanonical dynamics of a system of interacting particles. Relaxation occurs via Glauber spin-flip activation using a self-consistent temperature. Heterogeneity in the dynamics comes from finite-size constraints on the spin exchange that yield a distribution of correlated regions. The simulation produces a high-frequency response that can be identified with the boson peak, and a lower-frequency peak that contains non-Debye relaxation and non-Arrhenius activation, similar to the primary response of supercooled liquids.