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Meeting MS&T23: Materials Science & Technology
Symposium Computational Discovery, Understanding, and Design of Multi-principal Element Materials
Presentation Title First-principles Study for Discovery of High-entropy MXenes
Author(s) Hyun Woo Seong, Min Seok Lee, Ho Jin Ryu
On-Site Speaker (Planned) Hyun Woo Seong
Abstract Scope MXenes are promising 2D materials for various applications such as semiconductors, energy storage, sensors.In particular, 2D high-entropy MXenes are expected to improve the physical or chemical properties of MXenes through the combination of various transition metal compositions. However, experimental investigation of high-entropy MXenes is challenging due to time and cost limitations. In this study, first-principles calculations were used to evaluate the synthesizability of high-entropy MXenes thorugh the high-entropy MAX phases as precursors. Out of 756 candidates, 146 high-entropy MXene compositions were estimated to be synthesizable. Two novel high-entropy MXenes, (TiVNbTa)2C and (TiVNbHfTa)2C, were successfully synthesized experimentally. This study is supported by the National Research Foundation (NRF-2021M2D2A1A02043946) and the National Supercomputing Center with supercomputing resources, including technical support (KSC-2023-CRE-0153).


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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