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Year:: 2019
Contributor:: Sun, Ruoshi (Creator); Asta, Mark (Creator); van de Walle, Axel (Creator)
Subject:: thermal expansion; Ruthenium; Alloys; Ab Initio Calculation
DOI: https://doi.org/10.1016/j.commatsci.2019.109199

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Abstract:: We perform first-principles calculations to assess the thermal compatibility between Ru-based base alloys and Ir coatings. We use special quasirandom structures for atomistic modeling to obtain thermal expansion coefficients up to 2400 K. Most of the proposed Ru-based alloys show better thermal compatibility with Ir than Re. A four-dimensional thermal expansion model of the Ru–Mo–Ta–W quaternary system is presented.
Notes:: The authors acknowledge support from the Office of Naval Research through program number N00014-16-1-3124. Computational resources were provided by the Center for Computation and Visualization at Brown University and the Extreme Science and Engineering Discovery Environment (XSEDE) Stampede2 at the Texas Advanced Computing Center through allocation TG-DMR050013N, which is supported by National Science Foundation Grant No. ACI-1548562.

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Use and Reproduction: This work is licensed under a Creative Commons Attribution 4.0 International License

Citation

Sun, Ruoshi, Asta, Mark, and van de Walle, Axel, "First-principles thermal compatibility between Ru-based Re-substitute alloys and Ir coatings" (2019). Open Publications at Brown. Brown Digital Repository. Brown University Library. https://doi.org/10.1016/j.commatsci.2019.109199

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Open Publications at Brown

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First-principles thermal compatibility between Ru-based Re-substitute alloys and Ir coatings