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Calculated tracer diffusion coefficients

First-principles thermodynamics and kinetics of multi-component solids Anton Van der Ven, University of Michigan Ann Arbor, DMR 0748516.

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Calculated tracer diffusion coefficients

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  1. First-principles thermodynamics and kinetics of multi-component solidsAnton Van der Ven, University of Michigan Ann Arbor, DMR 0748516 Diffusion in multi-component solids is a complex many-body process involving atomic rearrangements due to a succession of thermally activated atomic hops. In non-dilute solids, interactions among diffusing atoms becomes important and atomic transport becomes sensitive to the local state of short- and/or long-range order. We have developed first-principles statistical mechanical tools to predict diffusion coefficients in alloys. We have applied these tools to predict diffusion coefficients in B2-NiAl, an intermetallic compound with a simple CsCl crystal structure, but nevertheless characterized by a variety of single and two atom hop mechanisms. The approach relies on cluster expansion techniques combined with kinetic Monte Carlo simulations. First-principles prediction of diffusion coefficients in B2-NixAl1-x Calculated tracer diffusion coefficients Comparison to experiment (Ni tracer diffusion coefficient) Qingchuan Xu, A Van der Ven, “Atomic transport in ordered compounds mediated by local disorder: diffusion in B2-NiAl”, Physical Review B 81, 064303 (2010).

  2. First-principles thermodynamics and kinetics of multi-component solidsAnton Van der Ven, University of Michigan Ann Arbor, DMR 0748516 General first-principles framework for predicting diffusion coefficients in binary alloys and formulation of metrics to characterize transport behavior and their relation to electronic structure and bonding We have development an automated software package (CASM: a clusters approach to statistical mechanics) to predict diffusion coefficients in multi-component solids from first principles. The code is geared for research and education. Six undergraduate students used the CASM package to study Li intercalation and diffusion in electrodes for Li batteries. A. Van der Ven, et al, “Vacancy mediated substitutional diffusion in binary crystalline solids”, Progress in Materials Science, 55 (2), 61-105 (2010).

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