Thermodynamics of binary transition-metal alloys


N. Dubinin1 and L. Son2

1Institute of Metallurgy of the Ural Branch of the Russian Academy of Sciences, Ekaterinburg, Russia
2Ural State Technical University, Ekaterinburg, Russia

Keywords: Wills-Harrison model; non-diagonal d-electron coupling
property: heat of mixing; Helmholtz free energy of mixing
material: liquid transition-metal alloy

Some years ago, we have developed the procedure for calculating the thermodynamic properties of binary transition-metal liquid alloys [1] on the basis of the Wills-Harrison (WH) model [2]. More recently, in the framework of the WH model the correction due to the non-diagonal coupling (NDC) between d electrons of different atoms was suggested [3]. In the present work, we study an influence of this correction on the thermodynamics of liquid Fe-Co and Fe-Ni alloys in the framework of the calculation formalism developed in Ref. [1]. The heat of mixing and Helmholtz free energy of mixing are investigated at different component concentrations near the melting temperatures. It is found that the results obtained better agree with experimental data than ones obtained without the NDC correction for both alloys under consideration. This tendency is available in more degree for Fe-Co alloy and in less degree for Fe-Ni.

This work is supported by the Ural Branch of the Russian Academy of Sciences (project 09-T-3-1012) , Federal Agency on Science and Innovations (contract 02.740.11.0641), and Federal Agency on Education (contract P895).

References
  1. N.E. Dubinin, L.D. Son, N.A. Vatolin, J. Phys.: Condensed Matter 20, 114111 (2008)

  2. J.M. Wills, W.A. Harrison, Phys. Rev. B 28, 4363 (1983)

  3. N.E. Dubinin, L.D. Son, Comput. Theor. Chem., in print (2010)

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