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Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/53976
Title: Ab initio study of the cubic-to-hexagonal phase transition promoted by interstitial hydrogen in iron
Authors: Castedo, A; Sánchez, Javier; Fullea, J.; Andrade, C.; Andrés, Pedro L. de
Issue Date: 2011
Publisher: American Physical Society
Citation: Physical Review - Section B - Condensed Matter; 84 (9) : 094101-094106 (2011)
Abstract: Using 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.
Publisher version (URL): http://prb.aps.org/abstract/PRB/v84/i9/e094101
URI: http://hdl.handle.net/10261/53976
ISSN: 1098-0121
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