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Title of Journal: Hyperfine Interact

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Abbravation: Hyperfine Interactions

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Springer International Publishing

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DOI

10.1002/chin.199510215

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1572-9540

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Indiumdefect interactions in FCC and BCC metals s

Authors: M O Zacate
Publish Date: 2016/09/27
Volume: 237, Issue: 1, Pages: 131-
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Abstract

With the aim of developing a transferable potential set capable of predicting defect formation defect association and diffusion properties in a wide range of intermetallic compounds the present study was undertaken to test parameterization strategies for determining empirical pairwise interaction parameters in the modified embedded atom method MEAM developed by Baskes and coworkers This report focuses on indiumsolute and indiumvacancy interactions in FCC and BCC metals for which a large set of experimental data obtained from perturbed angular correlation measurements is available for comparison Simulation results were found to be in good agreement with experimental values after model parameters had been adjusted to reproduce as best as possible the following two sets of quantities 1 lattice parameters formation enthalpies and bulk moduli of hypothetical equiatomic compounds with the NaCl crystal structure determined using density functional theory and 2 dilute solution enthalpies in metals as predicted by Miedema’s semiempirical model

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