Back to Search
Start Over
The Tin Pest Problem as a Test of Density Functionals Using High-Throughput Calculations
- Source :
- Phys. Rev. Materials 5, 083608 (2021)
- Publication Year :
- 2020
-
Abstract
- At ambient pressure tin transforms from its ground-state semi-metal $\alpha$-Sn (diamond structure) phase to the compact metallic $\beta$-Sn phase at 13$^\circ$C (286K). There may be a further transition to the simple hexagonal $\gamma$-Sn above 450K. These relatively low transition temperatures are due to the small energy differences between the structures, $\approx 20$\,meV/atom between $\alpha$- and $\beta$-Sn. This makes tin an exceptionally sensitive test of the accuracy of density functionals and computational methods. Here we use the high-throughput Automatic-FLOW (AFLOW) method to study the energetics of tin in multiple structures using a variety of density functionals. We look at the successes and deficiencies of each functional. As no functional is completely satisfactory, we look Hubbard U corrections and show that the Coulomb interaction can be chosen to predict the correct phase transition temperature. We also discuss the necessity of testing high-throughput calculations for convergence for systems with small energy differences.<br />Comment: 17 pages
- Subjects :
- Condensed Matter - Materials Science
Subjects
Details
- Database :
- arXiv
- Journal :
- Phys. Rev. Materials 5, 083608 (2021)
- Publication Type :
- Report
- Accession number :
- edsarx.2010.07168
- Document Type :
- Working Paper
- Full Text :
- https://doi.org/10.1103/PhysRevMaterials.5.083608