Artículo
Self-interstitials structure in the hcp metals: A further perspective from first-principles calculations
Fecha de publicación:
12/2016
Editorial:
Elsevier Science
Revista:
Journal of Nuclear Materials
ISSN:
0022-3115
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
We study the structure of several standard and non-standard self-interstitial configurations in a series of hcp metals, by using Density Functional Theory as embodied in the computer codes SIESTA and WIEN2k. The considered metals include Be, Mg, Ti, Zr, Co, Zn, and Cd, thus spanning the whole range of experimental c/a ratios, different kinds of bonding, and even magnetism (Co). The results show the importance of low symmetry configurations, closely related to the non-basal crowdion, in order to rationalize the experimental data on self-interstitial structure and migration.
Palabras clave:
First-Principles Calculations
,
Hcp Metals
,
Sia Structure
Archivos asociados
Licencia
Identificadores
Colecciones
Articulos(SEDE CENTRAL)
Articulos de SEDE CENTRAL
Articulos de SEDE CENTRAL
Citación
Pasianot, Roberto Cesar; Self-interstitials structure in the hcp metals: A further perspective from first-principles calculations; Elsevier Science; Journal of Nuclear Materials; 481; 12-2016; 147-152
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