Seminar & Colloquium
Entropy is a fundamental concept in thermodynamics, and the entropy production in internal processes is crucial to non-equilibrium thermodynamics. Accurate prediction of entropy as a function of internal variables for stable, metastable, and unstable states is essential for the stability and evolution of any systems. Over the past two decades, we have developed a multiscale entropy approach, recently termed zentropy theory, which integrates DFT-based quantum mechanics and Gibbs classical statistical mechanics. In this approach, the total energy of individual configurations is replaced by their respective free energies. Zentropy theory has proven its capability to accurately predict entropy and Helmholtz energy landscapes for stable, metastable, and unstable states of magnetic materials with strongly correlated physics and property anomalies, such as negative thermal expansion (https://doi.org/10.1007/s11669-022-00942-z). Recently, zentropy theory has been applied to predict the entropy of liquid phases and melting temperatures of various materials (https://doi.org/10.1103/physrevresearch.7.l012030). Its applicability is also being extended to ferroelectric materials (https://doi.org/10.1103/PhysRevB.110.184103), plasticity (https://doi.org/10.1016/j.ijplas.2025.104303), and superconductors (https://arxiv.org/abs/2404.00719).