First-principles study of intermetallic phase stability in the ternary Ti-Al-Nb alloy system

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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 ... continued below

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5 p.

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Asta, M.; Ormeci, A.; Wills, J.M. & Albers, R.C. December 31, 1996.

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  • Sandia National Laboratories
    Publisher Info: Sandia National Labs., Albuquerque, NM (United States)
    Place of Publication: Albuquerque, New Mexico

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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.

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5 p.

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OSTI as DE96004047

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  • Fall meeting of the Materials Research Society (MRS), Boston, MA (United States), 27 Nov - 1 Dec 1995

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  • Other: DE96004047
  • Report No.: SAND--96-8415
  • Report No.: CONF-951155--3
  • Grant Number: AC04-94AL85000
  • Office of Scientific & Technical Information Report Number: 135070
  • Archival Resource Key: ark:/67531/metadc628238

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  • December 31, 1996

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  • June 16, 2015, 7:43 a.m.

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  • April 14, 2016, 8:57 p.m.

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Asta, M.; Ormeci, A.; Wills, J.M. & Albers, R.C. First-principles study of intermetallic phase stability in the ternary Ti-Al-Nb alloy system, article, December 31, 1996; Albuquerque, New Mexico. (digital.library.unt.edu/ark:/67531/metadc628238/: accessed September 23, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.