2025/06/15 by Flynn Walsh, Babak Sadigh, Walsh, Flynn +4
Engineering · #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Metallurgical Processes and Thermodynamics
paper · pdf · doi:10.48550/arxiv.2506.12985
openalex publication_date 2025/06/15 · openalex created_date 2025/10/14 · openalex updated_date 2026/08/03
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.