| Abstract Scope |
Thermodynamics concerns the energetics of configurations in a system. In this presentation, recent progresses in computational thermodynamics are discussed along with challenges and impacts. Computational thermodynamics enables the modeling of thermodynamics of a configuration as a function of both external and internal variables and the calculations of properties in terms of first and second derivatives of energy. Consequently, external constraints such as fixed strain and internal degree of freedoms such as defects can be described in a coherent framework and applied to materials design. Two important but largely overlooked aspects will be discussed, i.e. the application of statistical thermodynamics with the probability of configurations and their contributions to system properties, and the applications of second derivatives of energy with respect to either two extensive variables or two potentials or a mixture of them in understanding and predicting critical phenomena, emergent behaviors, kinetic coefficients, and mechanical properties. |