Karl Franzens University Graz | Graz University of Technology | |
Statistical Physics Modeling of Disorder in Metallic Alloys The majority of metallic alloys in use are structurally disordered. Their thermophysical properties evolve on exposure to thermal, chemical, or mechanical forcing; the changes are often irreversible. A first-principle method for modeling of disorder in metallic alloys will be presented in this talk. A protocol is developed for constructing a coarse-grained alloy model that can be specialized for the evolution under thermal, stress, nuclear, or chemical forcing scenarios. We begin by asserting that a disordered binary alloy is a randomly close-packed (RCP) assembly of nanocrystallites in a glassy medium of atoms. Implementation of the protocol is discussed for thermal forcing of disordered metals; the results have been favorably compared with the known melting point data. Such a predictive capability can play a useful role in discovering new alloys for such applications as in new-generation fission and fusion reactors. |