|About this Abstract
||2017 TMS Annual Meeting & Exhibition
||Computational Materials Discovery and Optimization – From Bulk to Materials Interfaces and 2D Materials
||Ab-initio Description of Oxides in an Electrochemical Environment
||Mira Todorova, Anoop Kishore Vatti, Suhyun Yoo, Joerg Neugebauer
|On-Site Speaker (Planned)
Electrochemistry offers a huge amount of possibilities for the design and discovery of new materials, but presents challenges to the quantitative description of materials behaviour because of the involvement of different length scales, time scales and materials classes. Our recently developed unifying approach for semiconductor defect chemistry and electrochemistry [Phys. Rev. Appl. 1, 014001 (2014)] enables us to characterise materials properties in electrochemical environment. Using the example of ZnO we discuss how this method, in conjunction with density functional theory and an implicit solvation model [J. Chem. Phys. 140, 084106 (2014)], can be utilised to study the impact an aqueous electrolyte has on the surface stability of ZnO(0001) surfaces or identify dominant point defects which govern the growth and dissolution of the oxide barrier layer forming when Zn comes into contact with a corrosive environment [Farad. Discussions 180, 97 (2015)].
||Definite: None Selected