|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Surface Interactions in Materials
||Surface Energies, Work Functions and Wulff Shapes of Elemental Crystals from High-throughput Density Functional Theory
||Richard Tran, Zihan Xu, Balachandran Radhakrishnan, Wenhao Sun, Donald Winston, Joseph Montoya, Kristin Persson, Shyue Ping Ong
|On-Site Speaker (Planned)
The surface energy and work function of a crystal are crucial in understanding phenomena such as crystal growth and morphology as well as the design of technologies such as thermionic electron guns and Schottky barriers. In this talk, we will discuss the development of the world’s largest database of surface energies, Wulff shapes and work functions for elemental crystalline solids using density functional theory (DFT) calculations. This database spans more than 140 polymorphs of about 70 elements, up to a maximum Miller index of two and three for non-cubic and cubic crystals, respectively. We will describe the methodology for constructing the database, including the sophisticated open-source software frameworks we have developed to automate high-throughput DFT calculations and analysis. Finally, we will discuss the extensive validation of this database with previous experimental and computational data, and highlight structure-property relationship insights obtained through the analysis of this dataset.
||Planned: Supplemental Proceedings volume