Glass-forming ability of Lennard-Jones trimers

TL;DR

This study investigates how the geometry of Lennard-Jones trimers influences their ability to form glasses, identifying an optimal angle around 83 degrees for glass formation.

Contribution

It provides the first systematic analysis of trimer angle effects on melting temperatures and glass-forming ability in Lennard-Jones systems.

Findings

Maximum glass-forming ability at 83-degree angle.

Liquid dynamics slow down with increasing angle.

Different crystal structures favor specific angles.

Abstract

Melting temperatures at ambient pressure of systems of isosceles Lennard-Jones trimers with angles ranging from 70 degrees to 100 degrees are determined. Two crystal structures are considered: a distorted body centered cubic structure and a distorted face centered cubic structure with preferred angles of 77 and 96 degrees, respectively. Liquid dynamics are slowed down when the angle is increased. A trimer angle of 83 degrees yields the largest distance between isochrones and the melting temperature, suggesting that this value gives the optimal glass-forming ability. It is conjectured that better glass-formers may be found at angles larger than the ones considered in this study.