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Article
Reliable First-Principles Alloy Thermodynamics via Truncated Cluster Expansions
Physical Review Letters (2004)
  • Nikolai A. Zarkevich, University of Illinois at Urbana-Champaign
  • Duane D. Johnson, University of Illinois at Urbana-Champaign
Abstract

In alloys cluster expansions (CE) are increasingly used to combine first-principles electronicstructure calculations and Monte Carlo methods to predict thermodynamic properties. As a basis-set expansion in terms of lattice geometrical clusters and effective cluster interactions, the CE is exact if infinite, but is tractable only if truncated. Yet until now a truncation procedure was not well defined and did not guarantee a reliable truncated CE. We present an optimal truncation procedure for CE basis sets that provides reliable thermodynamics. We then exemplify its importance in Ni3V, where the CE has failed unpredictably, and now show agreement to a range of measured values, predict new low-energy structures, and explain the cause of previous failures.

Publication Date
June 25, 2004
Publisher Statement
Copyright 2004 American Physical Society. Posted with permission.
Citation Information
Nikolai A. Zarkevich and Duane D. Johnson. "Reliable First-Principles Alloy Thermodynamics via Truncated Cluster Expansions" Physical Review Letters Vol. 92 Iss. 25 (2004)
Available at: http://works.bepress.com/duane_johnson/4/