A simple diatomic potential that prevents crystallization in supercooled liquids simulations

TL;DR

This paper introduces a simple diatomic potential that effectively prevents crystallization in supercooled liquids simulations, enabling the study of their properties at very low temperatures without crystallization interference.

Contribution

The study presents a new diatomic potential that maintains a supercooled liquid state over long simulations, allowing detailed analysis of supercooled liquid behavior.

Findings

The liquid remains amorphous even after long simulations at low temperatures.

The medium exhibits typical supercooled liquid features, including non-Arrhenius dynamics.

Breakdown of the Stokes-Einstein relation observed at low temperatures.

Abstract

We study a simple and versatile diatomic potential function coined to prevent crystallization in supercooled liquids. We show that the corresponding liquid does not crystallize even with very long simulation runs at the lowest temperature that we can access with ergodic simulations. The medium displays the usual features of supercooled materials and a non-Arrhenius dependence of the diffusion coefficient and alpha relaxation time with temperature. We also observe the breakdown of the Stokes-Einstein relation at low temperatures.