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Título

Ab initio study of the cubic-to-hexagonal phase transition promoted by interstitial hydrogen in iron

AutorCastedo, A; Sánchez, Javier; Fullea, J. ; Andrade, C.; Andrés, Pedro L. de
Fecha de publicación2011
EditorAmerican Physical Society
CitaciónPhysical Review - Section B - Condensed Matter; 84 (9) : 094101-094106 (2011)
ResumenUsing ab initio density-functional theory, we study the role of interstitial hydrogen on the energetics of the phase transformation of iron from bcc to hcp along Bain’s pathway. The impurity creates an internal stress field that can be released through a tetragonal distortion of the lattice, promoting the bcc (ferromagnetic) → fcc (frustrated antiferromagnetic) → hcp (ferromagnetic) transition. The transformation between crystal systems is accompanied by a drastic magnetic reorganization and sudden variations of the unit cell volume, which can be one of the reasons for embrittlement and mechanical failure of iron upon hydrogen adsorption.
Versión del editorhttp://prb.aps.org/abstract/PRB/v84/i9/e094101
URIhttp://hdl.handle.net/10261/53976
ISSN1098-0121
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