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Meeting MS&T23: Materials Science & Technology
Symposium Computational Discovery, Understanding, and Design of Multi-principal Element Materials
Presentation Title A New Modified Embedded Atom Method Potential to Understand Plasticity in VNbTaTiZr High Entropy Alloy
Author(s) Mashroor Nitol, Khanh Dang, Chanho Lee, Saryu Fensin
On-Site Speaker (Planned) Mashroor Nitol
Abstract Scope The exceptional mechanical properties of single-phase solid-solution refractory high-entropy alloys (HEAs) include a high yield strength and softening resistance at high temperatures. As a result, investigating the previously unique deformation mechanisms necessitates a lower length scale investigation thorough investigation of the deformation behavior for body-centered cubic (BCC) refractory HEAs. We developed a new MEAM (modified embedded-atom method) potential to study the elastic and plastic deformation behavior of a single BCC VNbTaTiZr refractory HEA. While machine learning potentials are better at capturing all mechanical properties, our focus for this work was solely on the deformation behavior of this HEA alloy. Hence, the meta parameters for the MEAM potential were modified to reproduce the stacking fault energies of single, binary, and ternary HEA elements. At atomistic scale the new potential helps to understand deformation behavior this HEA alloy which includes studying slip, and the effect of alloying on dislocation velocity as well.


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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