Open Access
Article Number 02008
Number of page(s) 8
Section Principles, Simulations, Materials: Background
Published online 01 September 2009
ESOMAT 2009, 02008 (2009)
DOI: 10.1051/esomat/200902008

Phase stability during martensitic transformation in ZrCu intermetallics: crystal and electronic structure aspects

G.S. Firstov1, A.N. Timoshevskii2, Yu.N. Koval1, S. Kalkuta2 and J. Van Humbeeck3

1  G.V. Kurdyumov`s Institute for Metal Physics, National Academy of Sciences, 36 Vernadsky blvd., UA-03680, Kiev-142, Ukraine
2  Institute of Magnetism, National Academy of Sciences, 36-b Vernadsky blvd., UA-03680, Kiev-142, Ukraine
3  Department MTM, Catholic University of Leuven, Kasteelpark Arenberg 44, B-3001, Heverlee (Leuven), Belgium

Published online: 1 September 2009

This article is dedicated to the estimation of the relative stability for B2, B19` and Cm phase in ZrCu intermetallic compound through the ab-initio electronic structure calculations and subsequent crystal structure Rietveld refinement. The information about electronic and crystal structure of phases in ZrCu will allow selecting for this high temperature shape memory alloy such alloying elements that will significantly improve shape memory behavior through definite structural changes.

© Owned by the authors, published by EDP Sciences 2009