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Free Energy Surfaces and Barriers for Vacancy Diffusion on Al(100), Al(110), Al(111) Reconstructed Surfaces

Metadynamics is a popular enhanced sampling method based on the recurrent application of a history-dependent adaptive bias potential that is a function of a selected number of appropriately chosen collective variables. In this work, using metadynamics simulations, we performed a computational study...

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Detalles Bibliográficos
Autores principales:	Mokkath, Junais Habeeb, Muhammed, Mufasila Mumthaz, Chamkha, Ali J.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2021
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8746563/ https://www.ncbi.nlm.nih.gov/pubmed/35010027 http://dx.doi.org/10.3390/nano12010076

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