Complimentary to experiment, computational materials science is becoming increasingly important nowadays. This talk will cover several case studies based on first principles modelling and molecular dynamics simulations, including 1) point defects and the formation of interfacial phases in Si/HfO2 junctions; 2) polar surface energies of ZnO; 3) crystal nucleation and growth of glass-forming alloys; and, possibly, 4) shear-banding of CuZr metallic glass. These case studies exemplify how the valuable computational approach can be used in materials science.
Dr. Chunguang Tang is a Grand Challenge Research Fellow of the Energy Change Institute. Before joining ANU, he had worked as a DECRA fellow in the School of Materials Science and Engineering at UNSW, following postdoc positions at CSIRO and the University of Sydney. He had obtained his PhD at the University of Conneticut. His research interests are on first principles studies of metal oxides (point defects, surface energies, etc) and classical molecular dynamics simulations of alloys (crystallization, amorphization, and mechanical properties, etc).