Electronic structure and phase equilibria in ternary substitutional alloys

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Description

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 ... continued below

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50 p.

Creation Information

Traiber, A.J.S.; Allen, S.M.; Turchi, P.E.A. & Waterstrat, R.M. April 26, 1996.

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  • Traiber, A.J.S.
  • Allen, S.M. Massachusetts Inst. of Tech., Cambridge, MA (United States). Dept. of Materials Science and Engineering
  • Turchi, P.E.A. Lawrence Livermore National Lab., CA (United States)
  • Waterstrat, R.M. National Inst. of Standards and Technology, Gaithersburg, MD (United States). Metallurgy Div.

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Description

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}.

Physical Description

50 p.

Notes

INIS; OSTI as DE96050511

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  • Other Information: PBD: 26 Apr 1996

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  • Other: DE96050511
  • Report No.: UCRL-ID--124587
  • Grant Number: W-7405-ENG-48
  • DOI: 10.2172/383551 | External Link
  • Office of Scientific & Technical Information Report Number: 383551
  • Archival Resource Key: ark:/67531/metadc681948

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Creation Date

  • April 26, 1996

Added to The UNT Digital Library

  • July 25, 2015, 2:20 a.m.

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  • Feb. 16, 2016, 6:41 p.m.

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Traiber, A.J.S.; Allen, S.M.; Turchi, P.E.A. & Waterstrat, R.M. Electronic structure and phase equilibria in ternary substitutional alloys, report, April 26, 1996; California. (digital.library.unt.edu/ark:/67531/metadc681948/: accessed September 21, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.