Search of hydrogen transition states on α-Fe: The monomer adapted to first principles calculations
✍ Scribed by V.P. Ramunni; R.C. Pasianot; P. Bruzzoni
- Publisher
- Elsevier Science
- Year
- 2009
- Tongue
- English
- Weight
- 187 KB
- Volume
- 404
- Category
- Article
- ISSN
- 0921-4526
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✦ Synopsis
In the context of the density functional theory (DFT), we use the ab-initio electronic structure code, SIESTA, coupled to an economic technique to find activated states (or migration barriers), in order to study atomic defects diffusion through the crystal lattice: The monomer method [V.P. Ramunni, M.A. Alurralde, R.C. Pasianot, Phys. Rev. B 74 ( 2006) 054113]. We test our technique calculating the activated transition states of interstitial hydrogen (H) between two sites of high symmetry, tetrahedral and octahedral, in the a and b phases of Fe. The results are discussed in the context of experimental data and other available models.