Eur. Phys. J. B (2014) 87: 264
https://doi.org/10.1140/epjb/e2014-50315-x

Regular Article

The role of vibrations in thermodynamic properties of Cu-Ni alloys

¹ Institute of Informatics, Istanbul Technical University, Maslak, 34469 Istanbul, Turkey
² Faculty of Engineering and Natural Sciences, Sabanci University, Orhanli, Tuzla, 34950 Istanbul, Turkey
³ Nanotechnology Research and Application Center, Sabanci University, Orhanli, Tuzla, 34950 Istanbul, Turkey

^a e-mail: onat@seas.harvard.edu

Received: 18 May 2014
Received in final form: 8 September 2014
Published online: 10 November 2014

Abstract

We report results of a systematic study for vibrational thermodynamic functions of Cu-Ni alloys, in the harmonic approximation, using interaction potentials based on the embedded atom method with improved optimization techniques. The vibrational density of states of the systems is calculated using real space Green’s function method. From an investigation of local force fields we found that increasing Ni concentration in the alloy substantially stiffens the force experienced by Cu atoms compared to that of Ni atoms. Our calculations also reveal that vibrational entropy change between ordered and disordered crystals of Cu-Ni is negligible. However, the mixing entropy of the phonons and electronic states is found to be negative and favors un-mixing, and thus contributes to the miscibility gap.