High-Temperature Thermodynamics Modeling of Graphite

Söderlind, Per; Landa, Alexander; Hood, Randolph Q.; Moore, Emily E.; Perron, Aurélien; McKeown, Joseph T.

doi:10.3390/app12157556

High-Temperature Thermodynamics Modeling of Graphite

Journal Article · Wed Jul 27 00:00:00 EDT 2022 · Applied Sciences

DOI:https://doi.org/10.3390/app12157556· OSTI ID:1891722

^[1]; ^[1]; Hood, Randolph Q. ^[1]; ^[1]; Perron, Aurélien ^[1]; McKeown, Joseph T. ^[1]

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

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.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1891722

Report Number(s):: LLNL-JRNL-836516; 1055532

Journal Information:: Applied Sciences, Journal Name: Applied Sciences Journal Issue: 15 Vol. 12; ISSN 2076-3417

Publisher:: MDPICopyright Statement

Country of Publication:: United States

Language:: English

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36 MATERIALS SCIENCE
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
CALPHAD
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High-Temperature Thermodynamics Modeling of Graphite

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