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Meeting MS&T23: Materials Science & Technology
Symposium Computational Discovery, Understanding, and Design of Multi-principal Element Materials
Presentation Title Computational Studies of Deformation Twinning in BCC Complex Concentrated Alloys
Author(s) Ganlin Chen, Amir Hassan Zahiri, Liang Qi
On-Site Speaker (Planned) Liang Qi
Abstract Scope Deformation twinning provides critical plastic deformation mechanisms to tune the strength and ductility of BCC Complex Concentrated Alloys (CCAs). However, physical mechanisms that determine the types/magnitudes of twinning in CCAs are still unclear due to the complex potential energy landscape related to plastic deformations and diffusionless phase transformations in CCAs. We applied computational studies to understand and tune the correlations between diffusionless phase transformations and deformation twinning in these CCAs at various compositions and temperatures. First-principles calculations were performed to study the structures and energy stability of different phases related to the twinning paths. We also applied atomistic simulations with classical interatomic potentials to further analyze the nucleation and growth mechanisms of twin embryos in both Ti-Nb binary alloys and Ti-Nb-Mo-Ta CCAs at finite temperatures. These atomistic simulation results combined with crystallographic theory can provide quantitative energetic criteria to select the twinning activities based on the phase stability of CCAs.


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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