First-Principles Study of Superabundant Vacancy Formation in Metal Hydrides.

Recent experiments have established the generality of superabundant vacancies (SAV) formation in metal hydrides. Aiming to elucidate this intriguing phenomenon and to clarify previous interpretations, we employ density-functional theory to investigate atomic mechanisms of SAV formation in fcc hydrid...

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Publicado en:	Journal of the American Chemical Society Vol. 127; no. 27; pp. 9808 - 9818
Autores principales:	Changjun Zhang, Alavi, Ali
Formato:	Artículo
Publicado:	American Chemical Society 7/13/2005
Materias:	Hydrides Density functionals Hydrogen Entropy Alloys Metals Functional analysis
Acceso en línea:	Ver este registro en EBSCOhost