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LMTO/CVM and LAPW/CVM Calculations of the Nial-Niti Pseudobinary Phase Diagram

Published online by Cambridge University Press:  26 February 2011

Benjamin P. Burton ,
Jean E. Osburn  and
Alain Pasturel
Benjamin P. Burton
Affiliation:
Materials Science and Engineering Laboratory NIST, Gaithersburg, MD 20899, USA
Jean E. Osburn
Affiliation:
Complex Systems Theory Branch, US Naval Research Lab., Washington DC 20375–5000, USA
Alain Pasturel
Affiliation:
Laboratoire de Thermodynamique et Physico-Chimie Metallurgiques, E.N.S.E.E.G. B. P. 75– 38402, St-Martin-D'Heres-Cedex, France
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Abstract

Linear Muffin Tin Orbital and Linearly Augmented Plane Wave calculations of equations of state were performed for observed and hypothetical ordered structures in the NiAl-NiTi system. Total energies were parameterized in both the Connolly-Williams and ∈-G approximations, and the resulting parameters were used to calculate theoretical phase diagrams by the cluster variation method. Third nearest neighbor Al-Ti pairwise interactions are predicted to be strongly repulsive, and to be a major cause of observed B2+L21 two phase fields.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 213: Symposium Q – High-Temperature Ordered Intermetallic Alloys IV , 1990 , 107
Copyright
Copyright © Materials Research Society 1991

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References

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