English   español  
Por favor, use este identificador para citar o enlazar a este item: http://hdl.handle.net/10261/4128
Compartir / Impacto:
Estadísticas
Add this article to your Mendeley library MendeleyBASE
Ver citas en Google académico
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL
Exportar otros formatos: Exportar EndNote (RIS)Exportar EndNote (RIS)Exportar EndNote (RIS)
Título : Hydrogen in alpha-iron: stress and diffusion
Autor : Sánchez, Javier; Fullea, J.; Andrade, C.; Andrés, Pedro L. de
Palabras clave : Hydrogen
Iron
Stress
Diffusion
Ab initio
First principles
Density functional theory
Embrittlement
Fecha de publicación : 9-may-2008
Resumen: First-principles density-functional theory has been used to investigate equilibrium geometries, total energies, and diffusion barrfiers for H as an interstitial impurity absorbed in bcc-Fe. Internal strains/stresses upon hydrogen absorption are a crucial factor to understand preferred absorption sites and diffusion. For high concentrations, H absorbs near the octahedral site favouring a large tetragonal distortion of the bcc lattice. For low concentration, H absorbs near the tetrahedral site minimizing the elastic energy stored on nearby cells. Diffusion paths depend on the concentration too; hydrogen diffuses about ten times faster in the distorted bct lattice. External stresses of several GPa modify barriers by 10/100, and diffusion rates by 30/100.
URI : http://hdl.handle.net/10261/4128
Aparece en las colecciones: (IETCC) Artículos
(ICMM) Artículos
Ficheros en este ítem:
Fichero Descripción Tamaño Formato  
FeH6.pdf897,81 kBAdobe PDFVista previa
Visualizar/Abrir
Mostrar el registro completo
 


NOTA: Los ítems de Digital.CSIC están protegidos por copyright, con todos los derechos reservados, a menos que se indique lo contrario.