The high-temperature and high-pressure behavior of MgO derived from lattice vibration calculations. Kieffer's model revisited
文献情報
Michel H. G. Jacobs, Bernard H. W. S. de Jong
The model of Kieffer has been extended and applied to derive thermodynamic properties from the lattice vibrational behavior of pure substances. The model for MgO has been validated in the pressure range between 0 and 300 GPa and temperature range between 100 and 4000 K. The model is constrained by thermodynamic data, lattice vibrational frequencies and data on transverse and longitudinal sound velocities. It is shown that intrinsic anharmonicity is present in the different modes of vibration. It is concluded that the accuracy of the results is not significantly affected by using different equations of state for the principal isotherm. It is shown that all thermodynamic data and sound wave velocity data are accurately described except for shock-wave data. The model of Kieffer is contrasted with the Mie–Grüneisen–Debye model and it is shown that the former represents more accurately experimental thermodynamic and longitudinal and transverse sound wave velocity data.
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掲載誌
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














