Conference Tools for 2022 TMS Annual Meeting & Exhibition

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About this Abstract
Meeting	2022 TMS Annual Meeting & Exhibition
Symposium	Hume-Rothery Symposium on Connecting Macroscopic Materials Properties to Their Underlying Electronic Structure: The Role of Theory, Computation, and Experiment
Presentation Title	Construction and Application of First-principles Parameterized Cluster Expansion Effective Hamiltonians Using CASM
Author(s)	Brian Puchala, John C. Thomas, Anirudh Natarajan, Anton Van der Ven
On-Site Speaker (Planned)	Brian Puchala
Abstract Scope	Cluster expansion effective Hamiltonians provide a computationally efficient link between electronic structure calculations and phenomenological descriptions of crystalline materials. The open source statistical mechanics software package CASM enables construction, parameterization, and application of cluster expansion effective Hamiltonians of mixed discrete and continuous degrees of freedom. This allows for (kinetic) Monte Carlo calculations to predict finite temperature thermodynamic and kinetic properties of multi-component alloys, including treatment of strain, vibrational, and magnetic effects. Here we will review the formalism CASM uses to construct cluster expansion effective Hamiltonians of mixed discrete and continuous degrees of freedom, describe the methods implemented by CASM to parameterize and apply them, and survey its application for property prediction in a wide variety of materials systems.
Proceedings Inclusion?	Planned:
Keywords	Computational Materials Science & Engineering, Modeling and Simulation, Phase Transformations

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