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Meeting MS&T23: Materials Science & Technology
Symposium Computational Discovery, Understanding, and Design of Multi-principal Element Materials
Presentation Title The Elastic Properties and Stacking Fault Energy of FeNiMoW
Author(s) Sarah E. O'Brien, Matthew J Beck
On-Site Speaker (Planned) Sarah E. O'Brien
Abstract Scope FeNiMoW, a unique multi-principal element alloys (MPEA), demonstrates self-sharpening behavior caused by adiabatic shear banding in the FCC matrix, Fe<sub>10</sub>Ni<sub>10</sub>Mo<sub>4</sub>W. Before modeling the plastic behaviors, elastic properties and stacking fault energies must be modelled. Due to the large cell size and lack of symmetry, a series of atomistic calculations utilizing the relationship between strain and potential energy have been developed for determining the elastic constants of the FCC matrix. This does assume that overall Fe<sub>10</sub>Ni<sub>10</sub>Mo<sub>4</sub>W is cubic. Elastic properties like Young’s modulus and Poisson’s ratio are calculated for individual unit cells and polycrystalline approximations. Generally, there was no preferential configuration, and the polycrystalline approximations agree with experimental data. Stacking fault and twin boundary calculations for Fe<sub>10</sub>Ni<sub>10</sub>Mo<sub>4</sub>W also provide initial insight into the yielding behavior, with a focus on the atomic configuration’s influence on the surface energies. This work would be one step closer to predicting the adiabatic shear banding.


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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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