Thermal expansion of Ir, Re, Ru, and Ru alloys

This dataset contains thermal expansion calculations of pure Ir, Re, Ru, and binary/ternary Ru alloys with special quasi-random structures. Publication: Ruoshi Sun, Mark Asta, Axel van de Walle. First-principles thermal compatibility between Ru-based Re-substitute alloys and Ir coatings. Computational Materials Science. Volume 170, 2019, ISSN 0927-0256. https://doi.org/10.1016/j.commatsci.2019.109199.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.