First-principles study of intermetallic phase stability in the ternary Ti-Al-Nb alloy system
- Sandia National Labs., Livermore, CA (United States)
- Los Alamos National Lab., NM (United States)
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 Ti{sub 2}AlNb. 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.
- Research Organization:
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- Sponsoring Organization:
- USDOE, Washington, DC (United States)
- DOE Contract Number:
- AC04-94AL85000
- OSTI ID:
- 135070
- Report Number(s):
- SAND-96-8415; CONF-951155-3; ON: DE96004047; TRN: 95:008537
- Resource Relation:
- Conference: Fall meeting of the Materials Research Society (MRS), Boston, MA (United States), 27 Nov - 1 Dec 1995; Other Information: PBD: 1996
- Country of Publication:
- United States
- Language:
- English
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