|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Hume-Rothery Award Symposium: Computational Thermodynamics and Its Implications to Kinetics, Properties, and Materials Design
||Automating First-principles Calculations of Point Defects
||Danny Broberg, Mark Asta
|On-Site Speaker (Planned)
In computational thermodynamic models for intermetallic, semiconductor and insulating compounds, the development of solution thermodynamic models relies on knowledge of the dominant point defects (vacancies, interstitials, and anti-sites) that form at high temperatures and off stoichiometry. The type and concentrations of these point defects is also fundamental to building computational models of diffusion kinetics. This talk will describe progress in the development of automated computational tools for determining the dominant defect types in both metallic and electronically insulating compounds. The tools make use of software developed within the framework of the Materials Project effort. Example applications will be presented highlighting the use of these tools to predict dominant point-defect types in intermetallics and semiconductor compounds. This work is funded by the U.S. Department of Energy (DOE) Basic Energy Sciences (BES) program—the Materials Project—under Grant No. EDCBEE.
||Planned: Supplemental Proceedings volume