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About this Abstract
Meeting 2026 TMS Annual Meeting & Exhibition
Symposium Thermodynamics and Kinetics of Alloys IV
Presentation Title The CASM framework for thermodynamic potentials and kinetic transport coefficients in arbitrarily complex multicomponent alloys
Author(s) Brian Puchala, John C. Thomas, Anton Van der Ven
On-Site Speaker (Planned) Brian Puchala
Abstract Scope Many complex multicomponent crystal structures exist which consist of multiple sublattices occupied by different sets of chemical species along with vacancies or interstitial species. In thermodynamic and kinetic models, this imposes constraints on concentration variables, the form of thermodynamic potentials, and values of kinetic transport coefficients. In this talk, we describe the framework used within the Clusters Approach to Statistical Mechanics (CASM) software suite to formulate thermodynamic potentials and kinetic transport coefficients for arbitrarily complex crystal structures. Additionally, we give an overview of the capabilities of the CASM software suite specific to Monte Carlo methods for calculating free energies and kinetic transport coefficients, studying phase transitions, and constructing phase diagrams from first principles. We also introduce a new CASM software package, casm-flow, which helps automate the setup, submission, management, and analysis of Monte Carlo simulations.
Proceedings Inclusion? Planned:
Keywords Computational Materials Science & Engineering, Modeling and Simulation,

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