Quantitative predictive theories through integrating quantum, statistical, equilibrium, and nonequilibrium thermodynamics

Journal of Physics Condensed Matter, Journal Year: 2024, Volume and Issue: 36(34), P. 343003 - 343003

Published: May 3, 2024

Abstract Today’s thermodynamics is largely based on the combined law for equilibrium systems and statistical mechanics derived by Gibbs in 1873 1901, respectively, while irreversible nonequilibrium resides essentially Onsager Theorem as a separate branch of developed 1930s. Between them, quantum was invented quantitatively solved terms density functional theory (DFT) 1960s. These three scientific domains operate different principles are very much separated from each other. In analogy to parable blind men elephant articulated Perdew, they individually represent portions complex system thus incomplete themselves alone, resulting lack quantitative agreement between their predictions experimental observations. Over last two decades, author’s group has multiscale entropy approach (recently termed zentropy theory) that integrates DFT-based capable accurately predicting free energy systems. Furthermore, combination with presented Hillert, author cross phenomena beyond phenomenological Theorem. The jointly provide predictive theories electronic any observable scales reviewed present work.

Language: Английский

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MaterialsMap: A CALPHAD-based tool to design composition pathways through feasibility map for desired dissimilar materials, demonstrated with resistance spot welding joining of Ag-Al-Cu

Materialia, Journal Year: 2024, Volume and Issue: 36, P. 102153 - 102153

Published: June 11, 2024

Language: Английский

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Hierarchical Nonequilibrium Thermodynamics of Thermally Activated Dislocation Plasticity of Metals and Alloys

International Journal of Plasticity, Journal Year: 2025, Volume and Issue: unknown, P. 104303 - 104303

Published: March 1, 2025

Language: Английский

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Fundamentals on dependence of volume on pressure and temperature

Physics and Chemistry of Minerals, Journal Year: 2024, Volume and Issue: 52(1)

Published: Dec. 27, 2024

Language: Английский

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