Search of hydrogen transition states on α-Fe: The monomer adapted to first principles calculations
| Autor: | P. Bruzzoni, Viviana P. Ramunni, R.C. Pasianot |
|---|---|
| Rok vydání: | 2009 |
| Předmět: |
Materials science
Hydrogen chemistry.chemical_element Thermodynamics Context (language use) Electronic structure Crystal structure Condensed Matter Physics Transition state Electronic Optical and Magnetic Materials Condensed Matter::Materials Science chemistry Ab initio quantum chemistry methods Physical chemistry Density functional theory Electrical and Electronic Engineering SIESTA (computer program) |
| Zdroj: | Physica B: Condensed Matter. 404:2880-2882 |
| ISSN: | 0921-4526 |
| DOI: | 10.1016/j.physb.2009.06.103 |
| Popis: | 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 α and β phases of Fe. The results are discussed in the context of experimental data and other available models. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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