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Meeting 2021 TMS Annual Meeting & Exhibition
Symposium Practical Tools for Integration and Analysis in Materials Engineering
Presentation Title Calculation of first principles based thermodynamic and kinetic materials properties using CASM
Author(s) Brian Puchala, John C. Thomas, John G. Goiri, Anton Van der Ven
On-Site Speaker (Planned) Brian Puchala
Abstract Scope CASM is an open source statistical mechanics software package that automates the construction and first-principles based parameterization of effective Hamiltonians that can be used to calculate finite temperature thermodynamic and kinetic properties of multi-component crystalline materials. These properties provide a critical link between electronic structure and continuum descriptions of materials. Recent developments in CASM allow for the construction of cluster expansion effective Hamiltonians of mixed discrete and continuous degrees of freedom, enabling treatment of strain, displacements, magnetic spin, and user defined degrees of freedom. CASM can be easily installed as a conda package and integrates with common density functional theory (DFT) software. Here we will give an overview of CASM's capabilities and recent applications. We will also introduce potential users to online training materials including videos and tutorials that make use of training data available on the Materials Commons.
Proceedings Inclusion? Planned:
Keywords Computational Materials Science & Engineering, ICME, Modeling and Simulation

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

A Fast Fourier Transform Based Crystal Plasticity Constitutive Model for Predicting Creep and Rupture Lifetime in Metallic Systems
A framework for closed-loop materials design using density functional theory
A method to reconstruct prior beta grain orientations from measured alpha-phase electron backscatter diffraction data
A Private Ledger Architecture Tailored for Secure Workflow Management in Additive Manufacturing Facilities
Accelerated tools for disordered-materials discovery
Application of Prolate Spheroid Stereology to Microtexture Regions in Ti-6Al-4V
Batch Reification Fusion Optimization (BAREFOOT) Framework
Calculation of first principles based thermodynamic and kinetic materials properties using CASM
Data Science and Informatics Tools for Accelerated Materials Innovation
Foundations and Applications of DAMASK
LAMMPS as a tool in materials modeling workflows
PRISMS-PF – A High Performance Phase-Field Modeling Framework to Simulate Microstructure Evolution
Prisms-plasticity: An Open-Source Crystal Plasticity Finite Element Software
The Materials Commons 2.0: A Collaboration Platform and Information Repository for the Global Materials Community
Tools for microstructural analysis using computer vision and machine learning

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