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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
Sponsorship TMS Functional Materials Division
TMS Structural Materials Division
TMS Materials Processing and Manufacturing Division
TMS: Alloy Phases Committee
TMS: Integrated Computational Materials Engineering Committee
Organizer(s) Yu Zhong, Worcester Polytechnic Institute
Richard A. Otis, Jet Propulsion Laboratory
Bi-Cheng Zhou, University of Virginia
Chelsey Z. Hargather, New Mexico Institute of Mining and Technology
James Edward Saal, Citrine Informatics
Carelyn E. Campbell, National Institute of Standards and Technology
Scope This symposium is to celebrate the impact of Professor Zi-Kui Liu on the fields of computational materials science and materials design on the occasion of his 60th birthday, the 20th anniversary of Prof. Liu coining the term “Materials Genome”, and the progress of computational thermodynamics (CALPHAD) in the last 50 years as the foundation of materials design.

To honor the broad range of Professor Liu’s research on metals, ceramics, battery materials, and 2D materials, the symposium will highlight work that integrates theory with computational and experimental investigations and that utilizes a multidisciplinary approach. The symposium will focus on thermodynamics with internal processes in terms of theory, prediction, modeling, and applications. Consequently, this symposium welcomes contributions from all these aspects, including but not limited to the following topics

• Theory of reversible and irreversible thermodynamics
• Development of computational tools for thermodynamics
• Determination of thermodynamic properties through density functional theory, machine learning models, ab initio molecular dynamic simulations, and experiments
• Thermodynamic modeling through the CALPHAD method and statistical mechanics
• Applications of thermodynamics for rational and inverse design of chemistry and synthesis of materials, simulation of kinetic processes and deformation, and understanding of complex phenomena.

Abstracts Due 07/17/2022
Proceedings Plan Planned:
PRESENTATIONS APPROVED FOR THIS SYMPOSIUM INCLUDE

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
CALTPP: an intelligent program to calculate thermophysical properties
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 high-enthropy oxides with knowleage-based machine learning
Design of compositional pathways for functionally graded materials in additive manufacturing
Developing the Multi-component Thermodynamic Database for Potential New Permanent Magnet SmFe12-based Systems
Efficient Exploration of Compositionally Complex Alloys
Electronic Origin of Phase Stability in Mg–Zn–Y Alloys with a Long-Period Stacking Order: A First-Principles Study
Genomic Materials Design: The Concurrency Frontier
High temperature creep induced phase transformation in austenitic stainless steels
Lattice Distortion Optimized Superlubricity of Transition Metal Dichalcogenides via Moiré superlattice
Machine learning to accelerate the development the 3d generation CALPHAD database
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
Revealing Sulfur and Phosphorus Induced Embrittlement and Local Structural Phase Transformation of Superlattice Intrinsic Stacking Faults in L12-Ni3Al
Revealing the Materials Genome for Advanced High-Entropy Materials
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 Electronic Contribution to the Entropy of High-Temperature Solid Solutions and Intermetallics
The materials genome and cross effects in transport phenomena
The Materials Genome Initiative
The modern-day blacksmith
The visualization of high-dimensional phase diagrams
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
Transformation To Fossil Free Steel With The HYBRIT Technology
Understanding interstitial and substitutional alloying of refractory metals
Zentropy


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