Physics – Condensed Matter – Materials Science
Scientific paper
2010-08-09
Physics
Condensed Matter
Materials Science
Scientific paper
An application of the tight binding approximation is presented for the description of electronic structure and interatomic force in magnetic iron, both pure and containing hydrogen impurities. We assess the simple canonical d-band description in comparison to a non orthogonal model including s and d bands. The transferability of our models is tested against known properties including the segregation energies of hydrogen to vacancies and to surfaces of iron. In many cases agreement is remarkably good, opening up the way to quantum mechanical atomistic simulation of the effects of hydrogen on mechanical properties.
Elsaesser Christian
Paxton Anthony T.
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