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Meeting MS&T23: Materials Science & Technology
Symposium Computational Discovery, Understanding, and Design of Multi-principal Element Materials
Presentation Title Effects of Chemical Short-range Order in Medium Entropy Alloy CoCrNi
Author(s) Shuozhi Xu, Wu-Rong Jian, Irene J. Beyerlein
On-Site Speaker (Planned) Shuozhi Xu
Abstract Scope The medium entropy alloy CoCrNi exhibits an exceptional combination of high strength and good ductility at various temperatures. Using atomistic simulations, we have studied the effects of chemical short-range order (CSRO) on quasi-static loading, shock response, crack behavior, and melting in single crystalline and nanocrystalline CoCrNi. It is found that the CSRO is characterized by the local CoCr ordering and Ni segregation. As a result, CoCrNi with CSRO possesses a higher stacking fault energy, a higher yield strength under static loading, a higher twin propensity under static loading, a higher dislocation gliding barrier, a lower dislocation nucleation barrier, a lower twin propensity under shock loading, a lower phase-transformation barrier, a delay of the inverse Hall-Petch effect as the grain size decreases, and a higher melting temperature, compared with random CoCrNi. The underlying physical mechanisms of these findings are discussed.


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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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