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Please use this identifier to cite or link to this item: http://dspace.mediu.edu.my:8181/xmlui/handle/10261/4128
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dc.creatorSánchez, Javier-
dc.creatorFullea, J.-
dc.creatorAndrade, C.-
dc.creatorAndres, P. L. de-
dc.date2008-05-09T13:59:34Z-
dc.date2008-05-09T13:59:34Z-
dc.date2008-05-09T13:59:34Z-
dc.date.accessioned2017-01-31T01:13:38Z-
dc.date.available2017-01-31T01:13:38Z-
dc.identifierhttp://hdl.handle.net/10261/4128-
dc.identifier.urihttp://dspace.mediu.edu.my:8181/xmlui/handle/10261/4128-
dc.descriptionFirst-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.-
dc.format919362 bytes-
dc.formatapplication/pdf-
dc.languageeng-
dc.rightsopenAccess-
dc.subjectHydrogen-
dc.subjectIron-
dc.subjectStress-
dc.subjectDiffusion-
dc.subjectAb initio-
dc.subjectFirst principles-
dc.subjectDensity functional theory-
dc.subjectEmbrittlement-
dc.titleHydrogen in alpha-iron: stress and diffusion-
dc.typeArtículo-
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