|About this Abstract
||2022 TMS Annual Meeting & Exhibition
||Hume-Rothery Symposium on Connecting Macroscopic Materials Properties to Their Underlying Electronic Structure: The Role of Theory, Computation, and Experiment
||Construction and Application of First-principles Parameterized Cluster Expansion Effective Hamiltonians Using CASM
||Brian Puchala, John C. Thomas, Anirudh Natarajan, Anton Van der Ven
|On-Site Speaker (Planned)
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.
||Computational Materials Science & Engineering, Modeling and Simulation, Phase Transformations