Mechanism for BCC to HCP Transformation: Generalization of the Burgers Model

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dc.creatorSrinivasan, S. G.
dc.creatorHatch, D. M.
dc.creatorStokes, H. T.
dc.creatorSaxena, A.
dc.creatorAlbers, R. C.
dc.creatorLookman, T.
dc.date2002-09-23
dc.date.accessioned2026-07-07T02:47:24Z
dc.date.available2026-07-07T02:47:24Z
dc.descriptionMany structural transformations involve a group-nonsubgroup relationship between the initial and transformed phases, and hence are beyond the purview of conventional Landau theory. We utilize a systematic and robust methodology to describe such reconstructive martensitic transformations by coupling group-theoretical arguments to first-principles calculations. In this context we (i) use a symmetry-based algorithm to enumerate transformation paths, (ii) evaluate the energy barriers along these transformation paths using all-electron first principles calculations, (iii) deduce the full set of primary and secondary order parameters for each path to establish the appropriate Ginzburg-Landau free-energy functionals, and (iv) for each path, identify special points of the primary order parameter, as a function of local distortions, corresponding to the end product phase. We apply this method to the study of a pressure driven body-centered cubic (bcc) to hexagonal close-packed (hcp) transformation in titanium. We find a generalization of the Burgers mechanism, and also find that there is no energy barrier to this transformation. In fact, surprisingly, we also find a region of volumes in which the intermediate path becomes more stable than either of the end-points (bcc or hcp). We therefore predict a new orthorhombic phase for Ti between 51 and 62 GPa.
dc.description20 Pages, 2 Figures, and 6 Tables
dc.identifierhttps://arxiv.org/abs/cond-mat/0209530
dc.identifierhttp://arxiv.org/abs/cond-mat/0209530
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/19995
dc.subjectMaterials Science
dc.titleMechanism for BCC to HCP Transformation: Generalization of the Burgers Model
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