ProgramMaster Logo
Conference Tools for 2021 TMS Annual Meeting & Exhibition
Login
Register as a New User
Help
Submit An Abstract
Propose A Symposium
Presenter/Author Tools
Organizer/Editor Tools
About this Abstract
Meeting 2021 TMS Annual Meeting & Exhibition
Symposium Practical Tools for Integration and Analysis in Materials Engineering
Presentation Title A framework for closed-loop materials design using density functional theory
Author(s) Vinay Hegde, Kevin Williams, Travis Ludlum, Maxwell Hutchinson, Eric Lundberg, Bryce Meredig
On-Site Speaker (Planned) Vinay Hegde
Abstract Scope Over the past few decades, density functional theory (DFT) has become the de-facto computational workhorse for atomistic modeling of materials. However, owing to the inherent complexities associated with parameter choices, post-processing steps, and workflows, mastering the correct practical use of DFT takes significant time and effort. While several high-throughput databases of DFT-calculated materials properties exist, they do not address the need for performing DFT calculations of a new material/property on demand, especially by non-experts. Here, we discuss a comprehensive end-to-end framework for standardizing, running, managing, and storing DFT calculations, composed of modular and extensible open-source software, with interfaces that enable ease-of-execution for DFT novices while retaining flexibility for expert users. We present an active learning-driven search for novel water-splitting perovskites as a demonstration of how the framework can be readily integrated into fully-automated, closed-loop materials design efforts.
Proceedings Inclusion? Planned:
Keywords Computational Materials Science & Engineering, Machine Learning, 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

Questions about ProgramMaster? Contact programming@programmaster.org