Exploring Pressure for New Materials Discovery

Important results from the project

Exploring Pressure for New Materials Discovery have succeeded in its goals of predicting new phenomena that may appear under pressure, including a) polarity inversion of chemical bonds and b) new transition-metal chemistry of alkali and alkaline earth metals. This project has demonstrated the feasibility of relying on pressure-adapted atomic properties to guide anprioritize material exploration. Using the periodic table in a new way, we have pushed beyond the current capabilities in materials modelling to enhance our knowledge of chemistry of materials under pressure.

Expected long term effects

Express have demonstrated that the use of pressure-adapted atomic properties across the periodic table can produce concrete and realistic predictions for new materials that are difficult to envision at ambient conditions. Given the generality of the underlying atomic descriptors, this research is likely to promote the use of such tools and concepts in the field of high pressure science more broadly. In the longer term, exploration of this chemistry may lead to design rules for new kinds of various functional materials.

Approach and implementation

Predictions based on computed atomic descriptors have been followed up with quantum mechanical calculations of high-pressure phases which, in turn, will lead to concrete suggestions for high-pressure synthesis. To ensure reliable predictions amendable for experimental verification the project has relied on state-of-the-art density functional theory calculations combined with structure prediction algorithms. Data supporting published results of ExPress will be deposited to open access databases, mainly the Swedish National Data Service.