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Meeting MS&T23: Materials Science & Technology
Symposium Computational Discovery, Understanding, and Design of Multi-principal Element Materials
Presentation Title Modelling and Simulation on Mechanical Behavior of High-entropy Alloys
Author(s) Yang Chen, Baobin Xie, Weizheng Lu, Jia Li
On-Site Speaker (Planned) Yang Chen
Abstract Scope The existing models and simulation methods are based on the development of low concentration alloys, and cannot be well applied to high entropy alloy (HEA) due to its unique natural characteristics, such as severe lattice distortion. In order to accurately predict the mechanical behavior of HEA, we develop i) random field theory informed discrete dislocation dynamics simulations to systematically clarify the role of heterogeneous lattice strain on the complex dislocation interactions; ii) a general framework by combining atomic simulation, discrete dislocation dynamics, and crystal plasticity finite element, to study the strain-hardening behavior, which achieves the influence of the complex cross-scale factors; iii) a multistage-design approach integrating machine learning, physical law and mathematical model for developing the desired-property HEAs in a very time-efficient way. These work provides a solid foundation for the deep comprehension and regulation of the mechanical behavior in HEAs.


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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