About this Abstract |
Meeting |
2024 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Thermodynamics and Kinetics
|
Presentation Title |
Foundations of a Finite Non-equilibrium Statistical Thermodynamics |
Author(s) |
Jeremy K. Mason, Ozan B. Ericok |
On-Site Speaker (Planned) |
Jeremy K. Mason |
Abstract Scope |
Statistical thermodynamics establishes connections between the microscopic state of a system and equilibrium thermodynamic quantities, but says little about non-equilibrium systems by design. This is partly due to the difficulty of adequately defining and measuring thermodynamic quantities in a non-equilibrium system. For example, can a thermodynamic entropy be precisely defined for a finite isolated system like those that appear in molecular dynamics simulations of multi-principal element alloys? The relevance of molecular dynamics to, e.g., physical metallurgy, would be considerably expanded if thermodynamic quantities like the free energy could be reliably extracted from such simulations. Part of the foundations for a non-equilibrium statistical thermodynamics that is consistent with existing results in the equilibrium thermodynamic limit is proposed. Specifically, definitions for all the extrinsic quantities in the fundamental thermodynamic relation (including entropy) are proposed for general finite non-equilibrium systems and evaluated for the expansion of an ideal gas in an isolated box. |
Proceedings Inclusion? |
Planned: |
Keywords |
Modeling and Simulation, High-Entropy Alloys, Phase Transformations |