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Meeting

2027 TMS Annual Meeting & Exhibition

Symposium

Computational Discovery and Design of Materials

Presentation Title

Crystal Structure Exploration Under Extreme Conditions

Author(s)

Sergei Simak

On-Site Speaker (Planned)

Sergei Simak

Abstract Scope

Identifying stable and metastable material phases at finite temperatures and elevated pressures remains a central challenge in computational materials design. While stochastic and heuristic structural search algorithms have led to important discoveries, their discrete nature can make it difficult to smoothly explore complex free-energy landscapes. In this presentation, we introduce a physics-driven methodology for phase space exploration based on continuous structural trajectories. By leveraging a strain-kinetic framework, the algorithm enables systematic traversal of multidimensional potential energy surfaces across temperature and pressure conditions without relying on discrete structural generation. This deterministic formulation provides an alternative pathway for exploring the energy landscape and can help mitigate trapping in local minima. We demonstrate the approach through examples of structural phase transitions in elemental systems and selected compounds under extreme pressure. Finally, we discuss how continuous mapping strategies may complement existing search techniques in the discovery of high-pressure material phases.

Proceedings Inclusion?

Planned:

Keywords

Modeling and Simulation, Phase Transformations, Other

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