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Meeting MS&T23: Materials Science & Technology
Symposium Computational Discovery, Understanding, and Design of Multi-principal Element Materials
Presentation Title Critical Shear Stress Distribution and Average Dislocation Mobility in FeNiCrCoCu High Entropy Alloys Computed via Atomistic Simulations
Author(s) Yixi Shen, Douglas E. Spearot
On-Site Speaker (Planned) Douglas E. Spearot
Abstract Scope The critical shear stress necessary to initiate dislocation movement and the relationship between shear stress and dislocation velocity, known as the mobility law, are investigated in FeNiCrCoCu high entropy alloys (HEAs) using atomistic simulations. First, Monte Carlo calculations show that chemical short-range order is minimal in this HEA with equiatomic composition, which makes it ideal to study the influence of local distortions. Then, molecular statics calculations show that critical shear stresses to initiate motion of a dislocation are found to have a large spread, with mean value of approximately 100 MPa for a screw dislocation. Using molecular dynamics simulations, dislocation mobility in this HEA shows less dependence on dislocation character angle than in pure metals. Significant waviness in the leading and trailing partial dislocations is observed in this HEA and is correlated with the ability of dislocations to glide.


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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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