New Research Challenges Conventional Understanding of Hydrogen's Behavior Under Extreme Pressure
New research challenges conventional understanding of hydrogen's behaviour under extreme pressure. A team led by Eva Zurek has found that commonly used computational methods may overestimate quantum effects, leading to inaccurate predictions.
The study, published in Physical Review Letters, re-evaluates hydrogen's structure at high pressure using advanced computational techniques. The team, including Stefano Racioppi and Eva Zurek, employed Density Functional Theory (DFT) with meta-GGA functionals like R2SCAN and SCAN0. These methods preserved a more localized molecular character, providing a more realistic description of bonding in hydrogen under extreme conditions.
Their findings suggest that previous predictions of dynamical instabilities and anharmonic signatures using PBE were due to functional deficiencies, not genuine quantum effects. This was confirmed by the disappearance of these effects when using meta-GGA functionals. The molecular phases Cmca-4, Cmca-12, and C2/c were found to be stable at significantly higher pressures than previously thought, bringing computational results closer to experimental observations. At 507 GPa, molecular phases remained stable at higher pressures than previously predicted.
The research, led by J. Z. Tan, L. Zhu, and E. Zurek, challenges the current understanding of hydrogen's behaviour under extreme pressure. By accurately modelling the potential energy surface, the team has provided a more realistic description of hydrogen's bonding properties and dynamic behaviour at high pressure. These findings have significant implications for condensed matter physics and the study of hydrogen's potential as a high-pressure energy source.
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