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Phase Diagram of Ni-Pt from Linear Muffin-Tin Orbitals Total Energy Calculations

Published online by Cambridge University Press:  25 February 2011

C. Amador ,
W. R. L. Lambrecht  and
B. Segall
C. Amador
Affiliation:
Case Western Reserve University, Physics Department, Cleveland, OH 44106-7079
W. R. L. Lambrecht
Affiliation:
Case Western Reserve University, Physics Department, Cleveland, OH 44106-7079
B. Segall
Affiliation:
Case Western Reserve University, Physics Department, Cleveland, OH 44106-7079
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Abstract

Progress in the calculation of the phase diagram of the Ni-Pt compounds from "first-principles" is reported. Our procedure consists of: (1) calculating total energies for ordered structures as a function of volume and including internal relaxations by means of the linear muffin-tin orbitals method within the atomic sphere approximation; (2) mapping these results onto an Ising model with effective interaction parameters; and (3) calculating the phase diagram by means of the cluster variation method. We identify the elastic energy related to the difference in the Ni and Pt lattice constant as one of the major problems in this system and discuss the convergence of the cluster expansion of the energy.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 253: Symposium V – Application of Multiple Scattering Theory to Materials Science , 1991 , 297
Copyright
Copyright © Materials Research Society 1992

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References

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