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Meeting MS&T23: Materials Science & Technology
Symposium Computational Discovery, Understanding, and Design of Multi-principal Element Materials
Presentation Title Computational Microstructural Design for Multi-phase Multi-principal Element Alloys
Author(s) Shalini Roy Koneru, Kamal Kadirvel, Zachary Kloenne, Hamish Fraser, Yunzhi Wang
On-Site Speaker (Planned) Yunzhi Wang
Abstract Scope Multi-principal element alloys (MPEAs) offer a vast unexplored compositional space near the centers of phase diagrams, but the experimental exploration of this multidimensional space can be challenging. To address this, our recent research has focused on the development of computational algorithms and models for efficient and effective exploration of this space. Our approach aims to develop microstructurally engineered multi-phase MPEAs by understanding the relationships between composition, transformation pathways and microstructure. Through high-throughput CALPHAD thermodynamic modeling and phase-field simulations, complemented by experimental efforts, we identify the critical alloy and processing parameters affecting the microstructure development. Our results illustrate a rich variety of novel two-phase microstructures that could be engineered through various transformation pathways present in MPEAs.


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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