Computational thermodynamics and its applications

Liu, Zi-Kui

doi:10.1016/j.actamat.2020.08.008

Computational thermodynamics and its applications

Journal Article · Tue Aug 18 00:00:00 EDT 2020 · Acta Materialia

DOI:https://doi.org/10.1016/j.actamat.2020.08.008· OSTI ID:1848807

Liu, Zi-Kui ^[1]

Pennsylvania State Univ., University Park, PA (United States). Dept. of Materials Science and Engineering. Dorothy Pate Enright Professor; Pennsylvania State Univ., University Park, PA (United States)

Thermodynamics is a science concerning the state of a system, whether it is stable, metastable or un- stable, when interacting with the surroundings. In this overview, fundamentals of thermodynamics are briefly reviewed through the combination of first and second laws of thermodynamics for open and nonequilibrium systems to demonstrate that the reversible equilibrium and irreversible nonequilibrium thermodynamics can be integrated to enhance the power and utilities of thermodynamics. The recent progresses in computational thermodynamics, the remaining challenges, and potential impacts in broad scientific fields are discussed here. It is shown that computational thermodynamics enables the modeling of thermodynamics of a state as a function of both external and internal variables and quantitative calculations of a broad range of properties of a multicomponent system in terms of first and second derivatives of energy, including not only equilibrium states when there are no driving forces for any internal processes and but also non-equilibrium states with driving forces for internal processes. Consequently, external constraints such as fixed strain and internal degree of freedoms such as ordering and defects can be described in a coherent framework and applied to materials design. Furthermore, two important but largely overlooked aspects in thermodynamics will be discussed, i.e. the rigorous 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 terms of understanding and predicting emergent behaviors, critical phenomena, kinetic coefficients, and mechanical properties.

View Accepted Manuscript (DOE)

Research Organization:: Pennsylvania State University, University Park, PA (United States); University of California, Oakland, CA (United States); University of Michigan, Ann Arbor, MI (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA), Office of Naval Reactors; USDOE Office of Energy Efficiency and Renewable Energy (EERE)

Grant/Contract Number:: AC02-05CH11231; EE0008456; FE0031553; NE0008757; SC0020147

OSTI ID:: 1848807

Alternate ID(s):: OSTI ID: 1780370

Journal Information:: Acta Materialia, Journal Name: Acta Materialia Journal Issue: C Vol. 200; ISSN 1359-6454

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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