Heat capacity estimation of complex materials for energy technologies.

ABSTRACT: Heat capacity, which directly relates to free energy changes and thermal transport, is fundamental to modern engineering design. Even though current computational technology provides a detailed picture of atomic vibrations, the Debye and Dulong-Petit models are still widely utilized despite being prone to lower accuracy. Modern considerations of vibrational states, anharmonicity, electronic carriers, and phase transformations could improve estimates. Herein, the physics-based vibrational + dilation + electronic (VDE) model incorporates a user-provided phonon density of states, a phonon pressure-based dilation term, and an electronic component. Phonon density of states from analytical, machine-learned, and first-principles methods are compared, thus highlighting the advantages of machine-le

SUBMITTER: Cope EJ 

PROVIDER: S-EPMC12369388 | biostudies-literature | 2025 Aug

REPOSITORIES: biostudies-literature