INVESTIGADORES
RAMUNNI Viviana Patricia
artículos
Título:
Search of hydrogen transition states on Fe (bcc): The monomer adapted to first principles calculations
Autor/es:
V. P. RAMUNNI, R.C. PASIANOT Y P. BRUZZONI
Revista:
PHYSICA B - CONDENSED MATTER
Editorial:
ELSEVIER SCIENCE BV
Referencias:
Lugar: Amsterdam; Año: 2009 p. 2880 - 2882
ISSN:
0921-4526
Resumen:
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, Phys. Rev. B 74, 054113 (2006)]. We test
our technique calculating the activated transition states of
interstitial hydrogen (H) between two sites of high symmetry,
tetrahedral and octahedral, in the bcc and fcc phases of Fe. The results
are discussed in the context of experimental data and other available
models.