Monte Carlo Simulations of Crystal Defects in Open Ensembles

TL;DR

This paper introduces a novel Hamiltonian Monte Carlo method that effectively simulates crystal defects in open ensembles, enabling accurate free energy calculations and interface structure predictions at finite temperatures.

Contribution

The paper presents a new energy-biased Hamiltonian Monte Carlo technique for simulating crystal defects in open statistical ensembles, overcoming previous simulation limitations.

Findings

Enables free energy calculations for nonideal point defects

Allows direct prediction of finite-temperature interface structures

Overcomes longstanding simulation challenges in open ensembles

Abstract

Zero- and two-dimensional crystal defects form in open statistical ensembles, such as the grand canonical, that are usually inaccessible with conventional simulation techniques. This longstanding challenge is overcome with a new Hamiltonian Monte Carlo method that samples energy-biased gradual transformations. The method enables free energy calculations for nonideal point defects and the direct prediction of finite-temperature interface structures.