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• W4288060336 abstract "We present high-temperature thermodynamic properties for graphite from first-principles anharmonic theory. The ab initio electronic structure is obtained from density-functional theory coupled to a lattice dynamics method that is used to model anharmonic lattice vibrations. This combined approach produces free energies and specific heats for graphite that compare well with available experiments and results from models that empirically represent experimental data, such as CALPHAD. We show that anharmonic theory for the phonons is essential for accurate thermodynamic quantities above about 1000 K." @default.
• W4288060336 created "2022-07-28" @default.
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• W4288060336 date "2022-07-27" @default.
• W4288060336 modified "2023-09-26" @default.
• W4288060336 title "High-Temperature Thermodynamics Modeling of Graphite" @default.
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• W4288060336 doi "https://doi.org/10.3390/app12157556" @default.
• W4288060336 hasPublicationYear "2022" @default.
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