Pressure-induced reactions in minerals: a condensed matter physics perspective

Theory and computational methods have long been essential tools in high-pressure research. Theoretical models can predict material behavior under extreme conditions beyond the reach of current experimental techniques. Static and dynamic simulations serve to verify these predictions and provide reliable estimates of new properties. Over the past two decades, advances in computer architecture and numerical algorithms have enabled more accurate and large-scale simulations, leading to numerous groundbreaking discoveries. More recently, the rapid expansion of artificial intelligence, mainly through machine learning-accelerated molecular dynamics, has propelled computational research into an entirely new dimension, allowing for efficient exploration of complex potential energy landscapes. This review highlights emerging trends in simulations of high-pressure processes, including new bonding behaviors, phase transitions, and element demixing. Case studies such as the formation of unconventional compounds, the immiscibility of hydrogen-helium mixtures in planetary interiors, and structural transformations and formation of diamondoid co-existing in water in carbonate melts relevant to deep Earth geochemistry demonstrate the critical insights that theoretical studies can bring to this domain. By integrating recent theoretical advancements with experimental findings, we provide a perspective on the evolving landscape of high-pressure condensed matter physics and its implications for planetary interiors and materials discovery.