| Abstract Scope |
Entropy is a key concept in thermodynamics, and entropy production of an internal process is foundational to kinetics. It is thus evident that the accurate prediction of entropy as a function of internal variables for stable, metastable, and unstable states is necessary for stability and evolution of any systems. Conventional wisdom is that entropy of unstable states is not defined due to imaginary phonon modes. Over the last two decades, we developed a multiscale entropy approach (recently termed as zentropy theory) that integrates DFT-based quantum mechanics and Gibbs statistical mechanics with the total energy of individual configurations replaced by their respective free energies. Zentropy theory has demonstrated its capability to accurately predict entropy and free energy for stable, metastable, and unstable states of magnetic materials and is being applied to liquid pure elements and compounds, ferroelectric materials and superconductors for their properties and phase transition behaviors. |