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- Title
Vibrational Enthalpies of Solid Crystalline Materials.
- Authors
Stanley, Christopher Martin
- Abstract
Specific heat at constant pressure is traditionally a difficult thermodynamic quantity to obtain from first-principles calculations. While theoretical avenues to C p (T) do exist—most notably, the quasi-harmonic approximation—there are many materials for which this approximation is not valid. One of those materials is Ge. In this paper, we demonstrate how a new method—termed the Beyond Quasi-Harmonic method—takes into account all anharmonic vibrations by showing how our results are significantly better than those achieved through using the quasi-harmonic model. In addition, we calculate C p (T) for 3C-SiC, a material for which there are surprisingly few experimental results. For 3C-SiC, our results agree well with the available experiments, and for Ge, our results agree very well with the generally accepted values.
- Subjects
CRYSTALS; SPECIFIC heat; HEAT capacity
- Publication
Solids (2673-6497), 2022, Vol 3, Issue 2, p319
- ISSN
2673-6497
- Publication type
Article
- DOI
10.3390/solids3020023