paper

Monte Carlo Simulations of Crystal Defects in Open Ensembles

arXiv:2506.12985 · doi:10.1103/ppc1-ntn6

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.

7 pages, 3 figures

References in corpus (4)