Hydrogen in alpha-iron: stress and diffusion

dc.creator	Sánchez, Javier
dc.creator	Fullea, J.
dc.creator	Andrade, C.
dc.creator	Andres, P. L. de
dc.date	2008-05-09T13:59:34Z
dc.date	2008-05-09T13:59:34Z
dc.date	2008-05-09T13:59:34Z
dc.date.accessioned	2017-01-31T01:13:38Z
dc.date.available	2017-01-31T01:13:38Z
dc.identifier	http://hdl.handle.net/10261/4128
dc.identifier.uri	http://dspace.mediu.edu.my:8181/xmlui/handle/10261/4128
dc.description	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.
dc.format	919362 bytes
dc.format	application/pdf
dc.language	eng
dc.rights	openAccess
dc.subject	Hydrogen
dc.subject	Iron
dc.subject	Stress
dc.subject	Diffusion
dc.subject	Ab initio
dc.subject	First principles
dc.subject	Density functional theory
dc.subject	Embrittlement
dc.title	Hydrogen in alpha-iron: stress and diffusion
dc.type	Artículo

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