Application of the Wang-Landau method to faceting phase transition

TL;DR

This paper applies a modified Wang-Landau method to a solid-on-solid model to analyze faceting phase transitions, revealing a first-order transition and surface roughness behavior.

Contribution

It introduces a modified Wang-Landau approach to study faceting transitions in a solid-on-solid model and constructs the phase diagram.

Findings

Faceting transition is first order.

Surface becomes rough above transition temperature.

Phase diagram constructed from density of states.

Abstract

A simple solid-on-solid model of adsorbate-induced faceting is studied by using a modified Wang-Landau method. The phase diagram for this system is constructed by computing the density of states in a special two-dimensional energy space. A finite--size scaling analysis of transition temperature and specific heat shows that faceting transition is the first order phase transition. Logarithmic dependence of the mean-square width of the surface on system size indicates that surface is rough above the transition temperature.