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First-Principles Statistical Mechanics of Semiconductor Alloys and Intermetallic Compounds

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Statics and Dynamics of Alloy Phase Transformations

Part of the book series: NATO ASI Series ((NSSB,volume 319))

Abstract

A binary substitutional system can exist in 2N configurations that can be formed by occupying any of the N sites of a lattice by either an A or a B atom. Substitutional configurations include compounds, alloys, superlattices, and substitutional impurities. This article addresses the questions of (i) finding the lowest energy configuration of a given A/B substitutional system, (ii) calculating its composition-temperature phase diagram, and (iii) its finite-temperature thermodynamic properties, using the first-principles local density approximation (LDA). Mapping of the LDA energies of 10–20 ApBq compounds onto an Ising-like “cluster expansion” enables use of lattice statistical mechanics techniques that elegantly solve the above problems. This extends the utility of the LDA from simple, perfectly-ordered compounds to truly complex structures. We illustrate the method for semiconductor systems and transition-metal intermetallic systems, emphasizing the role of lattice relaxation.

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Authors and Affiliations

  1. National Renewable Energy Laboratory Golden, Colorado, 80401, USA

    Alex Zunger

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  1. Lawrence Livermore National Laboratory, Livermore, California, USA

    Patrice E. A. Turchi  & Antonios Gonis  & 

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Zunger, A. (1994). First-Principles Statistical Mechanics of Semiconductor Alloys and Intermetallic Compounds. In: Turchi, P.E.A., Gonis, A. (eds) Statics and Dynamics of Alloy Phase Transformations. NATO ASI Series, vol 319. Springer, Boston, MA. https://doi.org/10.1007/978-1-4615-2476-2_23

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  • DOI: https://doi.org/10.1007/978-1-4615-2476-2_23

  • Publisher Name: Springer, Boston, MA

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