Molecular dynamics simulation of binary hard-sphere crystal/melt interfaces

TL;DR

This study uses molecular dynamics simulations to analyze the structure and thermodynamics of binary hard-sphere crystal/melt interfaces, focusing on (100) and (111) FCC orientations, revealing minimal equilibrium segregation.

Contribution

It extends previous work by providing detailed density and diffusion profiles for both orientations, offering new insights into interfacial behavior in binary hard-sphere systems.

Findings

Minimal equilibrium interfacial segregation observed

Density and diffusion profiles characterized at different scales

Enhanced understanding of FCC crystal/melt interface structure

Abstract

We examine, using molecular dynamics simulation, the structure and thermodynamics of the (100) and (111) disordered face-centered cubic (FCC) crystal/melt interfaces for a binary hard-sphere system. This study is an extension of our previous work, [Phys. Rev. E 54, R5905 (1996)], in which preliminary data for the (100) interface were reported. Density and diffusion profiles on both fine- and course-grained scales are calculated and analyzed leading to the conclusion that equilibrium interfacial segregation is minimal in this system.