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At least 235 records · Page 13

High-pressure compressibility and vibrational properties of (Ca,Mn)CO 3

Knowledge of potential carbon carriers such as carbonates is critical for our understanding of the deep-carbon cycle and related geological processes within the planet. Here we investigated the high-pressure behavior of (Ca,Mn)CO 3 up to 75 GPa by synchrotron single-crystal X-ray diffraction, laser Raman spectroscopy, and theoretical calculations. MnCO 3 -rich carbonate underwent a structural phase transition from the CaCO 3 -I structure into the CaCO 3 -VI structure at 45–48 GPa, while CaCO 3 -rich carbonate transformed into CaCO 3 -III and CaCO 3 -VI at approximately 2 and 15 GPa, respectively. The equation of state and vibrational properties of MnCO 3 -rich and CaCO 3 -rich carbonates changed dramatically across the phase transition. The CaCO 3 -VI-structured CaCO 3 -rich and MnCO 3 -rich carbonates were stable at room temperature up to at least 53 and 75 GPa, respectively. In conclusion, the addition of smaller cations (e.g., Mn 2+ , Mg 2+ , and Fe 2+ ) can enlarge the stability field of the CaCO 3 -I phase as well as increase the pressure of the structural transition into the CaCO 3 -VI phase.

58 GEOSCIENCES↗

Quantum-Accurate Multiscale Modeling of Shock Hugoniots, Ramp Compression Paths, Structural and Magnetic Phase Transitions, and Transport Properties in Highly Compressed Metals

Fully characterizing high energy density (HED) phenomena using pulsed power facilities (Z machine) and coherent light sources is possible only with complementary numerical modeling for design, diagnostic development, and data interpretation. The exercise of creating numerical tests, that match experimental conditions, builds critical insight that is crucial for the development of a strong fundamental understanding of the physics behind HED phenomena and for the design of next generation pulsed power facilities. The persistence of electron correlation in HED materials arising from Coulomb interactions and the Pauli exclusion principle is one of the greatest challenges for accurate numerical modeling and has hitherto impeded our ability to model HED phenomena across multiple length and time scales at sufficient accuracy. An exemplar is a ferromagnetic material like iron, while familiar and widely used, we lack a simulation capability to characterize the interplay of structure and magnetic effects that govern material strength, kinetics of phase transitions and other transport properties. Herein we construct and demonstrate the Molecular-Spin Dynamics (MSD) simulation capability for iron from ambient to earth core conditions, all software advances are open source and presently available for broad usage. These methods are multi-scale in nature, direct comparisons between high fidelity density functional theory (DFT) and linear-scaling MSD simulations is done throughout this work, with advancements made to MSD allowing for electronic structure changes being reflected in classical dynamics. Main takeaways for the project include insight into the role of magnetic spins on mechanical properties and thermal conductivity, development of accurate interatomic potentials paired with spin Hamiltonians, and characterization of the high pressure melt boundary that is of critical importance to planetary modeling efforts.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗