Exploring Pressure for New Materials Discovery

Research Project, 2021 – 2023

Purpose and goal: This project aims to push beyond the current capabilities in high pressure materials modelling to achieve the following objectives: Predict polarity-inverted (red-ox) intermetallics, compounds in which the bond polarity, or possibly the oxidation state, are opposite under pressure compared to ambient conditions.
Predict transition-metal chemistry of alkali and alkaline earth metals. Expected results and effects: Pressure represents a largely unexplored dimension to material science in which the potential for discovery of new properties is significant. This project aims to enhance our knowledge of chemistry and physics of materials at extreme conditions of pressure. We expect to push beyond the current capabilities in high pressure materials modelling and predict: New alloys with invented polarity, compounds where chemical bonds and possibly oxidation states are reversed compared to under normal conditions. New transition-metal chemistry of alkali and alkaline earth metals