Search of hydrogen transition states on α-Fe: The monomer adapted to first principles calculations |
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Authors: | VP Ramunni RC Pasianot P Bruzzoni |
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Institution: | aUNGS - Instituto de Ciencias, J.M. Gutierrez 1150, Los Polvorines-Pcia de Bs. As, C.P. 1613, Argentina;bCONICET - Avda. Rivadavia 1917, Cdad. de Buenos Aires, C.P. 1033, Argentina;cDpto. Materiales, CAC/CNEA - Avda. Gral. Paz 1499, San Martín - Pcia de Bs. As, C.P. 1650, Argentina;dInstituto Sábato UNSAM/CNEA - Avda. Gral. Paz 1499, San Martín - Pcia de Bs. As, C.P. 1650, Argentina |
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Abstract: | 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. |
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Keywords: | Embrittlement Hydrogen Ab-initio Diffusion/migration Steel |
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