Diffusion of tungsten in chromium: Experiments and atomistic modeling
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Diffusion MPark final.pdf
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06b1d4645c7b3b435d9f3267412c0301
Author(s)
Park, Mansoo
Alexander, Kathleen C
Schuh, Christopher A
Date Issued
May 2014
Journal
Journal of Alloys and Compounds
Publisher
Elsevier
Citation
Park, Mansoo, Kathleen C. Alexander, and Christopher A. Schuh. “Diffusion of Tungsten in Chromium: Experiments and Atomistic Modeling.” Journal of Alloys and Compounds 611 (October 2014): 433-439.
Version
Author's final manuscript
Abstract
The solute diffusion of tungsten at low concentrations in chromium has been investigated both by experiments and computational methods. From finite-source diffusion experiments measured with an Electron Probe Micro Analyzer at temperatures from 1526 to 1676 K, it was found that the diffusivity of tungsten in chromium follows the Arrhenius relationship D=D[subscript 0]exp(-Q[over]RT), where the activation energy was found to be Q = 386 ± 33 kJ/mol. Diffusion of tungsten in chromium was investigated computationally with both the activation–relaxation technique (ART) and molecular dynamics (MD) using a hybrid potential. From ART, the effective diffusion activation energy was determined to be Q = 315 ± 20 kJ/mol based on a multi-frequency model for a monovacancy mechanism. From MD, the square displacement of tungsten was analyzed at temperatures between 1200 and 1700 K, and the diffusion activation energy was determined to be Q = 310 ± 18 kJ/mol. In spite of possible complications arising due to experimental compositions away from the dilute limit, the agreement between experiments and simulations falls within the calculated uncertainties, supporting a monovacancy mechanism for diffusion of tungsten in chromium.
MIT Department
Massachusetts Institute of Technology. Department of Materials Science and Engineering
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Creative Commons Attribution-NonCommercial-NoDerivs License
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DOI of Published Version
https://doi.org/10.1016/j.jallcom.2014.05.085
