Extreme pressure surprises

Simulating the molecular structure of materials under pressures so extreme that we are not yet able to study them in the laboratory.

Pushing the boundaries of physics often requires exploring extreme conditions. Sometimes those conditions are too expensive or time-consuming to conjure up in the laboratory, and sometimes we simply haven’t worked out how to create the required environment in a controlled way yet. In these circumstances, theory and simulations come to the rescue.

This project uses theoretical and numerical techniques to model materials under extreme pressures. This approach enables us to study the most extreme processes in nature from the comfort of our own laptops. For example, simulating the structures and stability of calcium and magnesium carbonates at very high pressures gives insight as to what’s going on inside the Earth’s mantle and the deep carbon cycle. Furthermore, we investigate how a newly proposed theoretical material called two-dimensional borane could be synthesized if extremely high pressures are applied.

Despite an apparent experimental ceiling as to the physical conditions that we are able to probe, it is in fact possible to make progress without entering the laboratory. This theoretical approach to materials physics answers questions about unreachable environments and provides clues to the existence of new and useful substances.

Extreme pressure surprises

Related papers

  • Dirac cones in two-dimensional borane

    MMTGABCPC. Pickard Physical Review B

    Dirac cones in 2D borane

    Theoretical searches propose 2D borane as a new graphene-like material which is stable and semi-metallic with Dirac cone structure.

  • Structures and stability of calcium and magnesium carbonates at mantle pressures

    CPC. PickardRN Physical Review B

    Structure and stability of salts

    The stable structures of calcium and magnesium carbonate at high pressures are crucial for understanding the Earth's deep carbon cycle.