Accurate meso-scale dynamics by kinetic Monte Carlo simulation via free energy multicanonical sampling: oxygen vacancy diffusion in BaTiO3

Autor:	Hiromichi Hirano, Shandan Bai, Masaaki Araidai, Hiroya Nakata, Tomofumi Tada
Rok vydání:	2021
Předmět:	Condensed Matter::Soft Condensed Matter Meso scale Condensed Matter::Materials Science Materials science Dynamics (mechanics) Sampling (statistics) Multicanonical ensemble General Medicine Kinetic Monte Carlo Statistical physics Diffusion (business) Energy (signal processing) Oxygen vacancy
Zdroj:	Science and Technology of Advanced Materials: Methods. 1:109-122
ISSN:	2766-0400
Popis:	A conceptually accurate method to connect the free energy multicanonical sampling to meso-scale kinetic Monte Carlo (kMC) dynamics is proposed. The required input parameters for kMC simulation are ...
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::75f483f145671e785e5f5b1188f6fa86 https://doi.org/10.1080/27660400.2021.1930915 Zobrazit plný text záznamu