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Meeting MS&T23: Materials Science & Technology
Symposium Computational Discovery, Understanding, and Design of Multi-principal Element Materials
Sponsorship TMS Alloy Phases Committee
TMS: Computational Materials Science and Engineering Committee
TMS: Mechanical Behavior of Materials Committee
Organizer(s) Shuozhi Xu, University of Oklahoma
Douglas E. Spearot, University of Florida
Jia Li, Hunan University
Michael C. Gao, National Energy Technology Laboratory
Levente Vitos, Royal Institute of Technology (KTH)
Scope The field of multi-principal element materials (MPEMs) has seen explosive development since its inception about two decades ago. Compared with pure elements and dilute solid solutions, MPEMs can possess high strength and hardness at high temperatures, excellent toughness and ductility at low temperatures, remarkable functionalities, as well as outstanding wear, fatigue, creep, corrosion, radiation, and oxidation resistances. Owing to the huge design space, there are increasing interests to develop novel MPEMs, for both structural and functional purposes, using computational approaches. This symposium provides an opportunity for scientists and engineers to present and discuss the latest progress in the discovery, understanding, and design of MPEMs via theory, modeling, simulations, and machine learning. Topics of interest include:

(1). Modeling and simulations using advanced numerical approaches such as density functional theory, molecular dynamics/statics, Monte Carlo, CALPHAD, discrete dislocation dynamics, phase-field method, and finite element analysis;
(2). Data-driven approaches toward understanding existing MPEMs and designing new MPEMs;
(3). Understanding mechanical behaviors of MPEMs that serve as structural materials, e.g., high/medium entropy metallic alloys/glasses;
(4). Understanding functional properties of MPEMs that serve as functional materials, e.g., high/medium entropy ceramics/polymers/semiconductors;
(5). Thermodynamics and kinetics-based assessments of MPEMs;
(6). Development of algorithms and databases for MPEMs.

Abstracts Due 05/08/2023

A New Modified Embedded Atom Method Potential to Understand Plasticity in VNbTaTiZr High Entropy Alloy
Ab-Initio Investigation of Jahn-Teller Distortions within High Entropy Oxide Systems Using Recently Developed Meta-GGA Functionals
Charge-Density based Convolutional Neural Networks for Property Prediction in High Entropy Alloys
Computational Microstructural Design for Multi-phase Multi-principal Element Alloys
Computational Studies of Deformation Twinning in BCC Complex Concentrated Alloys
Critical Shear Stress Distribution and Average Dislocation Mobility in FeNiCrCoCu High Entropy Alloys Computed via Atomistic Simulations
Effect of Elasticity in Microstructural Evolution of Multi-component, Multi-phase System
Effects of Chemical Short-range Order in Medium Entropy Alloy CoCrNi
First-principles Study for Discovery of High-entropy MXenes
Hybrid Machine Learning Approach for Designing Refractory High Entropy Alloys
Microstructural Engineering via Heat Treatments in Multi-principal Element Alloy Systems with Miscibility Gaps
Modelling and Simulation on Mechanical Behavior of High-entropy Alloys
Phase Field Simulation of AgCuNi Ternary Alloy: Exploring Ag-CuNi Precipitation and Immiscibility
Predicting Ideal Shear Strength of Dilute Multicomponent Ni-based Alloys by an Integrated First-principles, CALPAHD, and Correlation Analysis
The Elastic Properties and Stacking Fault Energy of FeNiMoW
Yield Strength-Plasticity Trade-off and Uncertainty Quantification in ML-based Design of Refractory High-entropy Alloys

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