Volume 42, Number 6, June II 1998
|649 - 654
|Condensed matter: electronic structure, electrical, magnetic and optical properties
|01 September 2002
On the fcc-B2 transformation in CuPd alloys
Dipartimento di Fisica and Unità INFM,
Università di Messina, Salita Sperone 31, 98166 Messina, Italy
Accepted: 30 April 1998
At high temperatures the alloy forms a fcc solid solution phase that at 770 K undergoes a bainitic transformation into a B2 phase, bcc based and chemically ordered. On the basis of first-principles calculations performed along the appropriate Bain paths, both for the ordered and disordered alloys, we find that this phase transition is due to the competition between the band electronic energy and the electrostatic interactions, the former favouring fcc, the latter bcc geometrical arrangements. Below the transition temperature the chemical ordering, driven by the conventional Fermi surface mechanism, causes an increase of the charge transfer and changes the shape of the energy curve along the Bain path. As a result, a plastic deformation of the geometrical lattice occurs. In this scenario, the coupling between concentration and uniaxial strain fluctuations plays a fundamental role and the key physical quantity is the charge transfer.
PACS: 71.15.Nc – Total energy and cohesive energy calculations / 64.70.Kb – Solid-solid transitions / 71.20.Be – Transition metals and alloys
© EDP Sciences, 1998
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