First-principles study of stability and local order in substitutional Ta-W alloys
A parameter-free electronic structure approach is applied to the study of stability and chemical order in substitutional bcc-based Ta-W alloys. The method is based on a Green's function description of the electronic structure of the random alloys. Configurational order is treated within the generalized perturbation method, and temperature effects are examined with a generalized mean-field approach. In contrast to the results summarized in the assessed phase diagram, an unambiguous tendency toward order with a B2 superstructure in a broad range of alloy composition is predicted. The details of the thermodynamics analysis, phase diagram, and short-range order are given for Ta-W alloys as a function of temperature and concentration.
- Research Organization:
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Sponsoring Organization:
- (US)
- DOE Contract Number:
- W-7405-ENG-48
- OSTI ID:
- 40277430
- Journal Information:
- Physical Review B, Vol. 64, Issue 8; Other Information: DOI: 10.1103/PhysRevB.64.085112; Othernumber: PRBMDO000064000008085112000001; 070127PRB; PBD: 15 Aug 2001; ISSN 0163-1829
- Publisher:
- The American Physical Society
- Country of Publication:
- United States
- Language:
- English
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