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Meeting 2023 TMS Annual Meeting & Exhibition
Symposium Materials Genome, CALPHAD, and a Career over the Span of 20, 50, and 60 Years: An FMD/SMD Symposium in Honor of Zi-Kui Liu
Presentation Title Data-Driven Discovery and Design of Thermoelectric Materials
Author(s) Christopher M. Wolverton
On-Site Speaker (Planned) Christopher M. Wolverton
Abstract Scope Discovery and design of novel thermoelectrics is particularly challenging, due to the complex set of materials properties that must be simultaneously optimized. Here we discuss our efforts at developing and applying data-driven computational techniques that enable an accelerated discovery of novel thermoelectrics. These techniques involve a combination of high-throughput density functional theory (DFT) calculations, inverse design approaches, and machine learning and artificial intelligence based methods. We discuss several recent examples of these methods: (i) inverse design strategies based on a materials database screening to design a solid with a desired band structure, (ii) inverse design strategies to identify compounds with ultralow thermal conductivity (iii) an effective strategy of weakening interatomic interactions and therefore suppressing lattice thermal conductivity based on chemical bonding principles, and (iv) the development of crystal graph based neural network techniques to accelerate high-throughput computational screening for materials with ultralow thermal conductivity.
Proceedings Inclusion? Planned:
Keywords Computational Materials Science & Engineering, Electronic Materials

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

A Comprehensive First-principles and Machine Learning Study of Pure Elements and Alloys: From Pure Shear Deformation to Data-driven Insights into Mechanical Properties
A New Modeling Approach for Co-base Superalloys
A Solution to the Temperature Evolution of Multi-well Free-energy
Ab Initio Descriptors to Guide Materials Design in High-dimensional Chemical and Structural Configuration Spaces
About 25 Years of Diffusion-multiple Experiments as Input to CALPHAD
Additive Manufacturing of Steels – Application of Computational Thermodynamics and Kinetics to Alloy Development
Alloy Design Based on Automated CALPHAD Composition Search and Machine Learning
Applications of the CALPHAD Approach to Nuclear Materials Design
Big Data-Assisted Digital Twins for the Smart Design and Manufacturing of Advanced Materials: From Atoms to Products
CALPHAD-based ICME Design for Additive Manufacturing of Functionally Graded Alloys
CALPHAD Supported by Advanced Materials Analytics
Computational Design of Engineering Materials: Tools and Applications
Computational Design of Novel High-Entropy Alloys: Multi-Strengthening Mechanisms vs Neural Network Model
Coupling Physics in Data-driven High-temperature Alloys Design via High-throughput CALPHAD
Data-Driven Discovery and Design of Thermoelectric Materials
Data-driven Modelling of Metallurgical Processes – A Case Study on BOF Process
Design of Compositional Pathways for Functionally Graded Materials in Additive Manufacturing
Efficient Exploration of Compositionally Complex Alloys
Genomic Materials Design: The Concurrency Frontier
High Temperature Creep Induced Phase Transformation in Austenitic Stainless Steels
M-23: Electronic Origin of Phase Stability in Mg–Zn–Y Alloys with a Long-Period Stacking Order: A First-Principles Study
M-24: Revealing the Materials Genome for Advanced High-entropy Materials
Magnesium & Mentoring - 15 Years of Science and Friendship with Prof. Liu.
Materials Modelling for Metals Processing
Melting Temperature Prediction via Integrated First Principles and Deep Learning
Rapidly Generating Calphad Databases with High-throughput First-principles Calculations
Selected Observations in Magnesium Alloys: From Diffusion Couples to Laser Powder Bed Fusion
Stability of Transition Metal High Entropy Alloys: From First-principles and Machine Learning
The Materials Genome and Cross Effects in Transport Phenomena
The Materials Genome Initiative
The Modern-day Blacksmith
Thermochemical and Thermophysical Properties of Metal Diborides (MB2 | M = Ti, Zr, Nb, Hf, Ta) up to 3150 ˚C
Thermodynamics of Iodine Terminated MXenes from First-principles Calculations and CALPHAD Modeling
Understanding Interstitial and Substitutional Alloying of Refractory Metals
Zentropy

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