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First-Principles Study of Intermetallic Phase Stability in the Ternary Ti-Al-Nb Alloy System

Published online by Cambridge University Press:  22 February 2011

Mark Asta ,
Alim Ormeci ,
John M. Wills  and
Robert C. Albers
Mark Asta
Affiliation:
Sandia National Laboratories, P. O. Box 969, MS 9161, Livermore CA 94551
Alim Ormeci
Affiliation:
Los Alamos National Laboratory, Los Alamos, NM 87545
John M. Wills
Affiliation:
Los Alamos National Laboratory, Los Alamos, NM 87545
Robert C. Albers
Affiliation:
Los Alamos National Laboratory, Los Alamos, NM 87545
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Abstract

The stability of bcc-based phases in the Ti-Al-Nb alloy system has been studied from first-principles using a combination of ab-initio total energy and cluster variation method (CVM) calculations. Total energies have been computed for 18 binary and ternary bcc superstructures in order to determine low temperature ordering tendencies. From the results of these calculations a set of effective cluster interaction parameters have been derived. These interaction parameters are required input for CVM computations of alloy thermodynamic properties. The CVM has been used to study the effect of composition on finite-temperature ordering tendencies and site preferences for bcc-based phases. Strong ordering tendencies are observed for binary Nb-Al and Ti-Al bcc phases as well as for ternary alloys with compositions near Ti2AlNb. For selected superstructures we have also analyzed structural stabilities with respect to tetragonal distortions which transform the bcc into an fcc lattice. Instabilities with respect to such distortions are found to exist for binary but not ternary bcc compounds.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 364: Symposium L – High-Temperature Ordered Intermetallic Alloys–VI , 1994 , 157
Copyright
Copyright © Materials Research Society 1995

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