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Vishnupriya Bhakthavatsalam
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High Temperature Thermodynamic Modelling of Graphite
We present the high-temperature thermodynamic properties of graphite from anharmonic first-principles theory. The ab initio electronic structure results from density functional theory combined with lattice dynamics methods used to model anharmonic lattice vibrations. This combined approach produces graphite free energies and specific heats that com... Read More»
: J Mater Sci Nanomater 2022, 6:043
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