|About this Abstract
||2017 TMS Annual Meeting & Exhibition
||Computational Materials Discovery and Optimization – From Bulk to Materials Interfaces and 2D Materials
||Computational Materials Discovery: From Reduced Pt Catalysts to Lightweight Alloys
||Houlong Zhuang, Alexander J. Tkalych, Mohan Chen, Emily Carter
|On-Site Speaker (Planned)
Computational tools based on density-functional theory (DFT) play an important role in the design and discovery of novel materials for sustainable energy and environmental applications. We show two examples in this talk. First, we apply Kohn-Sham DFT (KSDFT) to study tungsten carbide covered with monolayer platinum, a promising electrocatalyst with significantly reduced Pt loading. We investigate the dependence of the hydrogen binding energy (HBE) on surface terminations, thickness, and strain. Our calculations reveal the “fingerprint” responsible for the HBE similarity between monolayer Pt/WC and pure Pt. Second, we study the elastic and thermodynamic properties of four stoichiometric magnesium-aluminum compounds with orbital-free density functional theory (OFDFT). We compute the phonon spectra using the force constants extracted from the OFDFT calculations. Our work demonstrates that OFDFT is an efficient and accurate quantum-mechanical tool for predicting elastic and thermodynamic properties of complicated Mg-Al alloys and should also be applicable to many other alloys.
||Definite: None Selected