Vishnupriya Bhakthavatsalam

Journal of Materials Science and Nanomaterials
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Department of Material Science, National Institute of technology, India

Publications

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»

Vishnupriya Bhakthavatsalam

: J Mater Sci Nanomater 2022, 6:043

Abstract Peer-reviewed Full Article Peer-reviewed Article PDF Mobile Full Article

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