Embedded-atom-method effective-pair-interaction study of the structural and thermodynamic properties of Cu-Ni, Cu-Ag, and Au-Ni solid solutions
- Computational Materials Science Department, Sandia National Laboratories, P.O. Box 939, MS 9163, Livermore, California 94551-0939 (United States)
The structural and thermodynamic properties of Cu-Ni, Cu-Ag, and Au-Ni solid solutions have been studied using a computational approach which combines an embedded-atom-method (EAM) description of alloy energetics with a second-order-expansion (SOE) treatment of compositional and displacive disorder. It is discussed in detail how the SOE approach allows the EAM expression for the energy of a substitutional alloy to be cast in the form of a generalized lattice-gas Hamiltonian containing effective pair interactions with arbitrary range. Furthermore, we show how the SOE-EAM method can be combined with either mean-field or Monte Carlo statistical mechanics techniques in order to calculate short-range-order (SRO) parameters, average nearest-neighbor bond lengths, and alloy thermodynamic properties which include contributions from static displacive relaxations and dynamic atomic vibrations. We demonstrate that the contributions to alloy heats of mixing arising from displacive relaxations can be sizeable, and that the neglect of these terms can lead to large overestimations of calculated phase-transition temperatures. The effects of vibrational free-energy contributions on the results of composition-temperature phase diagram calculations are estimated to be relatively small for the phase-separating alloy systems considered in this study. It is shown that within the SOE approach displacive effects can act only to displace the peak in the Fourier-transformed SRO parameter away from Brillouin-zone-boundary special points and towards the origin. Consistent with this result, we show that the unusual SRO observed in diffuse scattering experiments for Au-Ni solid solutions can be understood as arising from a competition between chemical and displacive driving forces which favor ordering and clustering, respectively. {copyright} {ital 1996 The American Physical Society.}
- Research Organization:
- Sandia National Laboratories (SNL), Albuquerque, NM, and Livermore, CA (United States)
- DOE Contract Number:
- AC04-94AL85000
- OSTI ID:
- 285368
- Journal Information:
- Physical Review, B: Condensed Matter, Vol. 53, Issue 5; Other Information: PBD: Feb 1996
- Country of Publication:
- United States
- Language:
- English
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