Please use this identifier to cite or link to this item:
http://dspace.mediu.edu.my:8181/xmlui/handle/10261/4128| Title: | Hydrogen in alpha-iron: stress and diffusion |
| Keywords: | Hydrogen Iron Stress Diffusion Ab initio First principles Density functional theory Embrittlement |
| 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. |
| URI: | http://dspace.mediu.edu.my:8181/xmlui/handle/10261/4128 |
| Other Identifiers: | http://hdl.handle.net/10261/4128 |
| Appears in Collections: | Digital Csic |
Files in This Item:
There are no files associated with this item.
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.