Towards an improved continuum theory for phase transformations using atomistic calculations
by
M. G. A. Tijssens and R.D. James
in
Computational Fluid and Solid Mechanics, ed. K. J. Bathe Elsevier, pp. 687–689., 2003.
Category: Journal Article
Keywords: Phonons; Phonon-dispersion relation; Wannier basis; Martensitic phase transformation; Effective Hamiltonian; Continuum free energy
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Abstract:
density functional theory. Following the work of Rabe and coworkers, branches of the phonon-dispersion relation with imaginary frequencies are selected to construct a localized basis tailored to the symmetry of the crystal lattice. This so-called Wannier basis helps to construct an effective Hamiltonian of a particularly simple form.We extend the methodology by incorporating finite deformations and passing the effective Hamiltonian fully to continuum level. The developments so far are implemented on the shape memory material NiTi.
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