ProgramMaster Logo
Conference Tools for 2023 TMS Annual Meeting & Exhibition
Register as a New User
Submit An Abstract
Propose A Symposium
Presenter/Author Tools
Organizer/Editor Tools
About this Abstract
Meeting 2023 TMS Annual Meeting & Exhibition
Symposium Hume-Rothery Symposium on First-Principles Materials Design
Presentation Title Computational tools for the generation of high-dimensional phase diagrams
Author(s) Axel Van De Walle, Sayan Samanta, Hantong Chen, Helena Liu, Siya Zhu, Chiraag Nataraj
On-Site Speaker (Planned) Axel Van De Walle
Abstract Scope We present an array of software tools enabling the construction of high-dimensional Calphad databases from first-principles calculations. These tools span the full spectrum of the accuracy vs. computational requirements trade-off, thus fulfilling the needs of both high-throughput efforts and more targeted high-precision modeling. Techniques used include a generalization of the Special Quasirandom Structure formalism to include short-range order effects and its integration into the Calphad-type compound energy formalism. We also describe new Bayesian machine learning algorithms automating cluster expansion construction. We emphasize the central role of properly handling of mechanical instabilities in order to obtain convergent model construction algorithms. Applications to high-entropy refractory alloy design are presented.
Proceedings Inclusion? Planned:
Keywords Modeling and Simulation, ICME, Computational Materials Science & Engineering


Advances in Natural Language Processing for Building Datasets in Materials
Available methods for predicting materials synthesizability using computational and machine learning approaches
Computational Design of Multicomponent Nanoparticle Morphologies
Computational Discovery of Materials with Fast Oxygen Kinetics
Computational materials design and discovery for next-generation solid-state batteries
Computational tools for the generation of high-dimensional phase diagrams
Design of Novel Electrode and Solid Electrolyte Materials Guided by Crystal Structure Characterization and Understanding
Disorder and degradation in rock-salt-type lithium-ion battery cathodes
Double Descent, Linear Regression, and Fundamental Questions in Alloy Model Building
Dynamic stability design of materials for solid-state batteries
Establishing links between synthesis, defect landscape, and ion conduction in halide-type solid electrolytes
First principle design of high entropy materials for energy storage and conversion
From atom to system - how to build better batteries
Holistic Integration of Experimental and Computational Data and Simple Empirical Models for Diffusion Coefficients of Metallic Solid Solutions
Learning Rules for High-Throughput Screening of Materials Properties and Functions
Linking phenomenological theories of materials to electronic structure
Machine Learning Assisted Materials Generation
Machine Learning for Simulating Complex Energy Materials with Non-Crystalline Structures - A graph deep learning database of materials properties
Microstructure modeling with machine learning
Millisecond-ion Transport in Mixed Polyanion in Energy Materials
New battery chemistry from conventional layered cathode materials for advanced lithium-ion batteries
Origin of the Invar effect
Plasmonic high-entropy carbides
Predicting synthesis and synthesizability beyond the DFT convex hull
Probing Local Structures, Electronic Structures and Defects in Battery Materials by Combining NMR and DFT Calculations
Structure determination – from materials design to characterization
The Stewardship of a Materials Genome
Understanding Complex Materials and Interfaces through Molecular Dynamics Simulations
Understanding key properties of disordered rock-salt Li-ion cathode materials based on ab initio calculations and experiments
William Hume-Rothery Award Lecture: Ab initio Thermodynamics and Kinetics from Alloys to Complex Oxides

Questions about ProgramMaster? Contact