|About this Abstract
||2017 TMS Annual Meeting & Exhibition
||Computational Materials Discovery and Optimization – From Bulk to Materials Interfaces and 2D Materials
||A Tetrahedron Tiling Method for Crystal Structure Prediction
||Qijun Hong, Axel van de Walle
|On-Site Speaker (Planned)
We propose an efficient approach for first-principles crystal structure prediction. The new method explores and finds crystal structures by tiling together elementary tetrahedra that are energetically favorable and geometrically matching each other. Our approach has three distinguishing features: a favorable building unit, an efficient calculation of local energy, and a stochastic Monte Carlo simulation of crystal growth. (1) A deformable tetrahedron is naturally an ideal tiling unit. It eliminates common problems associated with geometric mismatches in commonly used genetic algorithms. (2) Local energy density of tetrahedron is determined by recently-developed density functional theory energy-density method. This strategy, combined with interpolation, provides an energy function for any tetrahedron in a highly efficiently manner, waiving the requirement of a large-scale fitting exercise typically associated with a construction of effective interatomic potential energy model. (3) Stochastic Monte Carlo formalism utilizes the energy function to simulate tetrahedron tiling and crystal growth.
||Definite: None Selected