Metastability of the o-phase in transition-metal aluminides: First-principles structural predictions
- 1 December 1996
- journal article
- research article
- Published by Taylor & Francis in Philosophical Magazine A
- Vol. 74 (6), 1385-1397
- https://doi.org/10.1080/01418619608240730
Abstract
A systematic total-energy study has been performed on the ω-phase of transition-metal-aluminide-based alloys using first-principles electronic structure calculations. The calculated o-phase heat of formation for ω-phase against the electron per atom ratio e/a is found to show the same trends as the measured diffuse ω peak for alloys with values of e/a between 3·3 and 4·7. Moreover, we predict that the ω-phase is the most stable amongst competing metastable phases for NbAl. ω collapse studies show a strong correlation between this transformation and a mechanical instability in the related B2 alloys at low temperatures. A partial ω-type shuffle is also predicted for Ni2Al alloys with e/a values close to 7 in the B82 structure type. As a result of these calculations, we are now able to study the phase diagrams of structurally important ternary alloys such as Ti[sbnd]Al[sbnd]V of Ti[sbnd]Al[sbnd]Nb.This publication has 33 references indexed in Scilit:
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