Electronic structure and phase equilibria in ternary substitutional alloys
- Massachusetts Inst. of Tech., Cambridge, MA (United States). Dept. of Materials Science and Engineering
- Lawrence Livermore National Lab., CA (United States)
- National Inst. of Standards and Technology, Gaithersburg, MD (United States). Metallurgy Div.
A reliable, consistent scheme to study phase equilibria in ternary substitutional alloys based on the tight-binding approximation is presented. With electronic parameters from linear muffin-tin orbital calculations, the computed density of states and band structures compare well with those from more accurate {ital ab}{ital initio} calculations. Disordered alloys are studied within the tight-binding coherent-potential approximation extended to alloys; energetics of ordered systems are obtained through effective pair interactions computed with the general perturbation method; and partially ordered alloys are studied with a novel simplification of the molecular coherent-potential approximation combined with the general perturbation method. The formalism is applied to bcc-based Zr-Ru-Pd alloys which are promising candidates for medical implant devices. Using energetics obtained from the above scheme, we apply the cluster- variation method to study phase equilibria for particular pseudo- binary alloys and show that results are consistent with observed behavior of electronic specific heat coefficient with composition for Zr{sub 0.5}(Ru, Pd){sub 0.5}.
- Research Organization:
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Sponsoring Organization:
- USDOE, Washington, DC (United States)
- DOE Contract Number:
- W-7405-ENG-48
- OSTI ID:
- 383551
- Report Number(s):
- UCRL-ID-124587; ON: DE96050511; TRN: 96:029086
- Resource Relation:
- Other Information: PBD: 26 Apr 1996
- Country of Publication:
- United States
- Language:
- English
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