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Meeting MS&T23: Materials Science & Technology
Symposium Computational Discovery, Understanding, and Design of Multi-principal Element Materials
Presentation Title Predicting Ideal Shear Strength of Dilute Multicomponent Ni-based Alloys by an Integrated First-principles, CALPAHD, and Correlation Analysis
Author(s) Shuang Lin, Shun-Li Shang, John Shimanek, Yi Wang, Allison M Beese, Zi-Kui Liu
On-Site Speaker (Planned) Shuang Lin
Abstract Scope The present work predicts ideal shear strength of the dilute Ni34XZ alloys determined by first-principles calculations of pure alias shear deformations. The ideal shear strength (τis) of Ni34XZ decreases with adding alloying elements from Co, Fe~Mn, Ni, Cr, Al, Ti, Mo, Si, to Nb. The τis values show a linear correlation with up to alloying concentration of 5.5% atomic percent. Binary and ternary interaction parameters used to model τis are quantified using the CALculation of PHAse Diagrams (CALPHAD) approach, indicating that the DFT-calculated equilibrium atomic volume differences and crystal structure of alloying elements determine the degree of these interactions. The ternary interactions in CALPHAD modeling are negligibly small to model τis, which could be estimated using a linear combination of binary interactions with a mean absolute error of 0.03 GPa. Correlation analyses show that DFT-calculated equilibrium atomic volume and Debye temperature have a significant effect on the τis variance.


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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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