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Meeting 3rd World Congress on High Entropy Alloys (HEA 2023)
Symposium HEA 2023
Presentation Title High Throughput Exploration of High Entropy MXenes using Neural Network Potentials
Author(s) Mohammed Wasay Mudassir, Sriram Goverapet Srinivasan, Mahesh Mynam, Beena Rai
On-Site Speaker (Planned) Mohammed Wasay Mudassir
Abstract Scope MXenes, a class of 2D materials of the general formula Mn+1XnTy(M = early ‘d’ block metal, X = C/N, T= O/OH/F) have shown promise as efficient materials for various applications ranging from electrocatalysis to battery anodes and supercapacitors. Configurational entropy driven stabilization was leveraged to synthesize multi-metallic MXenes recently. To explore the vast configurational and compositional space, density functional theory calculations were used to develop a neural network potential for Ti,Nb,V and Mo containing carbide MXenes. The potential, that was trained against equation of state and formation energies data, had a low RMSE of 6meV/atom in energy and 44meV/ in forces. MC/MM simulations were carried out with this potential to construct the convex hull and identify stable MXenes of (TiaVbMocNd)Cn(a+b+c+d=n+1) stoichiometry. The MXenes at the vertices of the hull were further characterized in terms of the SRO parameters, inter-layer segregation parameters as well as the distribution of atomic neighborhoods.
Proceedings Inclusion? Planned: Metallurgical and Materials Transactions


3D Ink Extrusion Printing of CoCrFeNi and (Zr0.50Ti0.35Nb0.15)80Al20 Microlattices
A CALPHAD Based Approach for Designing Precipitation-hardened High-entropy Alloys
A Computational Thermodynamics Framework with Intrinsic Short-range Order
A First-principles Study on the Structural-thermodynamics Properties of Tungsten-based High Entropy Alloys
A High Throughput CALPHAD Method of Designing Low Density, Compositionally-complex Alloys Toward Understanding Lightweighting Elements' Effects on Passivity
A High Throughput to High Fidelity Study of Aqueous Passivation in [FeCoNi]CrxAly Alloys Across Classical Cr Threshold Concentration
A Proposed Structure of the Rhombohedral μ Phase of FeNiMoW using Atomistic Calculations
Ab-initio Tensile Tests Applied to BCC Refractory Alloys
Accelerating EXAFS Analysis of SRO in HEAs: Challenges and Opportunities
Accelerating the Discovery of Lightweight High Entropy Alloys for Extreme Conditions
Accelerating the Discovery of Low-Energy Structure Configurations: A Computational Approach that Integrates First-principles Calculations, Monte Carlo Sampling, and Machine Learning
Achieving Exceptional Mechanical Properties in High Entropy Alloys via Thermodynamically Guided Local Chemical Ordering
Additive Manufacturing as a Processing Pathway for Refractory BCC+B2 Alloys
AI-accelerated Materials Informatics Method for the Discovery of Ductile Alloys
Assessing Additive Manufacturing Processability of Novel Refractory High Entropy Alloys Prior to Powder Manufacture
Atomic Representations of Local and Global Chemical Effects of Mechanical Strength
Automated Characterization and Bayesian Prediction of High Strength Multi-principal Element Alloys
B2 Phase in Refractory High Entropy Alloys: Macroscopic B2 Ordering Signal May Not Really Represent B2 Stability
BIRDSHOT: An Accelerated Program for the Discovery and Optimization of Refractory High Entropy Alloys
Bond-stiffness Based ML Approach to Predict Atomic Level Properties in MPEAs
Capturing Short-range Order in High-entropy Alloys with Machine-learning Potentials
Characterization and Comparison of Radiation Damage in HfMoNbTaTi and HfMoNbTaZr Refractory High Entropy Alloys by Multi-energy Helium Ion Irradiation
Characterization of Microstructure and Deformation Behavior of Several AlNbTaTiVZr Refractory Complex Concentrated Alloys (RCCAs)
Charge-density Based Convolutional Neural Networks for Stacking Fault Energy Prediction in Concentrated Alloys
Cold Spray Additive Manufacturing of Refractory High Entropy Alloys using Elemental Powder Blends
Combinatorial Exploration of Passivating Elements on Refractory High Entropy Alloys
Combined Experimental and Numerical Investigation of Ductile Fracture in the Cantor Alloy
Complex Alloys for Extreme Aerospace Environments
Complex Concentrated Alloys with Architectured Microstructures: A New Design Strategy for High-temperature Applications
Computational Discovery of B2 Phases in the Refractory High Entropy Alloys
Computational Thermodynamics-guided Alloy Design and Phase Stability In Non-equimolar Cocrfemnni Multi-principal Element Alloys: An Experimental-theoretical Study
Contender High-entropy Alloy Coatings to Superalloy 720 for Hot-forging Dies
Controlling the Sources of Interstitial Constituents in Refractory Complex Concentrated Alloys
Cracking the Code: Demystifying Early-stage Oxidation in High Entropy Alloys
Custom-made Test Equipment for Measuring the Temperature Dependence of Hardness for High Entropy Refractory Alloys
Deciphering the Strength-vs-ductility Trade-off for High-entropy Alloys with AI-driven Fully ab Initio-based Material Modeling
Defect Mediated Microstructural Evolution and Phase Transformations in a BCC Based Al0.5NbTa0.8Ti1.5V0.2Zr Refractory High Entropy Alloy
Defects in High Entropy Alloys: A Real Cocktail Effect
Deformation Behavior and Damage Evolution in AlCoCrFeNi2.1 Eutectic High Entropy Alloys
Design Metastability in High-entropy Alloys by Tailoring Unstable Fault Energies
Design of High Entropy Superalloy FeNiCrAlCu with Stacking Fault Energy Modeling using Thermodynamic Calculations, First-principles, and Machine Learning
Design of High Entropy Superalloy FeNiCrCoAl using Molecular Dynamics, Computational Thermodynamics and Machine Learning
Design of High Hardness Carbide Reinforced High-entropy Alloys
Designing Chemical Inhomogeneities in Concentrated Complex Alloys to Circumvent The Strength-ductility Trade-off
Designing Complex Concentrated Alloys for Additive Manufacturing: Expanding the Scope of Alloy 3D Printing for Resource-constrained and Location-specific Applications
Designing High-entropy Alloys: Aluminum Refractory B2 Phases
Developing CALPHAD Databases for High Entropy Alloys
Development and Characterisation of a New TiVNbMo-based Refractory High Entropy Alloy for High Temperature Applications.
Development of a Process Optimization Framework for Fabricating Fully Dense NiCoCr Medium Entropy Alloy using Laser Directed Energy Deposition
Development of Coherent Ru-based BCC + B2 Alloys with High Thermal Stability
Development of High-entropy Tribaloy Alloys for Wear Resistance Applications
Development of High Entropy Alloy based Coatings via Directed Energy Deposition (DED) Additive Manufacturing for Nuclear Applications
Development of Innovative Structural Materials from High Entropy Alloys Obtained by a Hybrid Powder/Wire Additive Manufacturing Process
Development of Refractory Metal-based CCAs with Improved Mechanical Properties
Diffuse Electron Scattering Reveals Kinetic Frustration as Origin of Order in CoCrNi Medium Entropy Alloy
Direct Determination of Short-range Order in Materials Using Spatial Statistics
Direct Ink Writing Printing and Microstructural Engineering of Lightweight Al10Co25Cr8Fe15Ni36Ti6 Micro-lattices
Discovery and Development of Novel, Ultrahigh-temperature Alloys and Coatings for Jet Engine and Industrial Gas Turbine Applications
Dislocations in Complex Alloys: Insights from PeierlsNabarro Modeling
Effect of Al and Ti Addition on the Strain Hardening Behavior of Non-equiatomic CoCrFeNi High Entropy Alloy
Effect of Local Chemical Order on the Irradiation-induced Defect Evolution in Multi-principal Element Alloys
Effect of Surface Deformation on the High-temperature Oxidation Response of Equimolar CrMnFeCoNi
Effects of Heat Treatment on the Phase Evolution and Mechanical Properties of Arc Melted AlCuFeNiSi and AlCuFeNiTi High Entropy Alloys for Engineering Applications
Effects of Si and B Contents on the Microstructure and Mechanical Properties of Boron Enhanced Complex Concentrated Silicides
Effects of Specific Minor Elements on the Nanostructural Evolution of Quaternary Alcrfeni-based High Entropy Alloys and Their Consequent Influence on Mechanical Properties
Electrochemical Technique to Characterize the High Temperature Oxidation Behavior of Materials
Enhanced Reduction of Stable Oxides: A Synergistic Effect for Processing of a High Entropy Alloy
Exploring Thermomechanical Post-processing Techniques to Improve the Mechanical Strength of an SLMed CoCrFeMnNi
Extensive Characterization of Precipitation Hardened CoCrFeNiTi0.2 High Entropy Alloy
Formation and Physical Properties of New Superconducting High-entropy Alloys Prepared by Mechanical Alloying
Fusing Analytical Models and Hardness Experiments for Accelerated Optimization of Yield Strength in RHEAs
Grain Boundary Segregation in High Entropy Alloys: Theoretical Development and Mesoscale Simulations
Hard Zones and Superior Mechanical Properties Produced by Dense Nanoscale Recrystallization Twins in a Single-phase Heterostructured High-entropy Alloy
High-entropy Alloys – A Twenty-year Perspective
High-entropy Materials Design by Integrating the First-principles Calculations and Machine Learning: A Case Study in the Al-Co-Cr-Fe-Ni System
High-temperature Oxidation Behavior of Refractory Complex Concentrated Alloys in Ta-Nb-Cr-Ti-Al system
High-throughput Computation and Process Design for Metal Additive Manufacturing: Exploring the Fe-Co-Cr-Mn-Ni System as a Case Study
High-throughput Design, Synthesis, and Characterization of Refractory High Entropy Alloys (RHEAs)
High Temperature Oxidation Mechanisms of NbTiZr using 18O Tracer Technique
High Throughput Exploration of High Entropy MXenes using Neural Network Potentials
High Throughput Multi-objective Optimization of FCC Complex Concentrated Alloys for Extreme Conditions
Impact of Thermal Processing on Microstructures and Mechanical Properties of Quaternary High Entropy Alloys
Inferrable Bayesian Models for Process-structure-property Linkages in Complex Concentrated Alloys
Influence of Mo on Low Temperature Tensile Properties of As-cast CrFeCoNi-Mo High Entropy Alloys
Influence of Si on Latent Heat Release in Solidification and Microstructures of CrFeCoNi-Si Alloys
Influence of the Fabrication Process on the Corrosion Behavior of Two High Entropy Alloys in Molten Solar Salt
Investigating Alloying Element Effects on Screw Dislocation Trajectories in Multicomponent bcc Alloys
Investigating the Stability of a Al0.5NbTa0.8Ti1.5V0.2Zr BCC/B2 RCCA
Irradiation Effects in a Precipitation-hardened AlCuCrFeNi High Entropy Alloy
Lateral Variation in Multi-phase HEA Passive Films: Implications for Corrosion Resistant Alloy Design
Leveraging Metastability in High Entropy Alloy Design for Grain Refinement in Additive Manufacturing
Lightweight Refractory High Entropy Alloy with Extreme Ductility
Local Order Average-atom Approach for Simulating Refractory High Entropy Alloys
Machine Learning Guided High Entropy Alloy Development
Manganese-based A-site High-entropy Perovskite Oxides for Solar Thermochemical Hydrogen Production
Mechanical and Tribological Properties of (CoCrFeNiMn)1-x-Tix high-Entropy Thin Film Synthesized by Magnetron Sputtering
Mechanical, Corrosion Properties and Industrial Application of CoCrFeNiTi-based Multiprincipal Element Alloys Achieved by a Combination of Additive Manufacturing and Heat Treatment
Metastability, Coarsening, and Strengthening Induced by Oxygen Interstitials in BCC Ti-Nb Alloys
Microstructural Engineering in HEAs Undergoing Spinodal Assisted Phase Transformations
Microstructure and Corrosion Behavior of Ti-Nb-Mo-Zr Containing Co and Ta High-entropy Alloys
Microstructure and Deformation Behavior of a MoReW Medium Entropy Alloy
Microstructure and Mechanical Properties of Mo-Nb-Ti-V-W-Zr Refractory High Entropy Alloys Developed using a Data-driven Inverse Alloy Design approach
Microstructure Evolution of Cobalt-containing High Entropy Alloy with Varying Tungsten Content Synthesized via Mechanical Alloying and Spark Plasma Sintering
Microstructures and Properties of AlCrFeMnV, AlCrFeTiV, and AlCrMnTiV High-entropy Alloys
ML-based High-throughput Search to Identify Refractory High Entropy Alloy with Trade-off Mechanical Properties
Multi-principal Element Nanostructures via Nanosecond Laser-induced Dewetting
Multi-scale Characterization of 3D Printable CrCoNi-based ODS-MPEAs by Advanced Stereo-STEM Cross-correlated with EDS
Multi-scale Characterization of Al0.3CrFeNiTi0.3 High-entropy Alloy Coatings Produced by High-velocity Oxygen-fuel (HVOF) Spraying
Multi-scale Modelling of Multiple-principal Element Alloys: From Electrons to Atoms to Continuum using Machine Learning
Nb2TiO7 as a Protective Oxide for Refractory Alloys
Novel High-entropy Metal-ceramic Composites with Superior Mechanical Properties
On the Fracture Toughness of High-entropy Alloys: bcc vs. fcc Materials
On the Strain Gradient Plasticity Phenomenon in CrCoNi Medium Entropy Alloys
Oxidation Behaviors of Ta-Ti-Cr RMPEAs
Oxygen-induced Hierarchical Heterogeneities and Enhanced Hardness in RMPEAs
Oxygen Reduction Reaction on Pt- non PGM Transition Metal High Entropy Alloy Surface: Single Crystal Model Catalyst Study
Phase-field Simulation of Phase Separation in MPEAs
Phase Decomposition in CrFeNiMn Under Thermal Aging
Phase Stability and Tensile Properties of Refractory High-entropy Alloys
Phase Stability in Refractory High Entropy Alloys
Predicting Properties of High Entropy Carbides from their Respective Binaries
Predicting the Strength of Multi-principal Element Alloys: A Mechanistic Data-driven Approach
Predicting Yield Strength of High Entropy Alloys from Density Functional Theory
Prediction of Atomic Distribution in Solid Solutions via CALPHAD-based Models
Property and Microstructure Evaluation of Directed Energy Deposition High Entropy Alloys and Functionally Graded Materials
Quantifying Short-range Order and its Domain Size in High-entropy Alloys
Quantitative Assessment of Local Chemical Ordering in Atomistic Simulations of High-entropy Alloys
Quasi-static Mechanical Response and Microstructure Analysis of Tantalum-tungsten Alloys
Radiation-induced Segregation in FCC Multi-principal Element Alloys
Radiation Damage Resistance Dependent on Compositional Complexity in Molybdenum-Based Alloys
Rapid Design of Eutectic and Ordered HEAs using The Alloy Optimization Software (TAOS)
Rapid Solidification Behavior of Refractory Multi-principal Element Alloys
Refractory Element Free High Entropy Alloy with Exceptional Oxidation Resistance at Elevated Temperature
Refractory Metal Based HEAs for Medical Purposes
Screw and Edge Dislocation Strengthening in BCC High Entropy Alloys, and Efficient Yield Strength Prediction
Self-healing and Machinable Refractory High-entropy Alloys for Energy and Aerospace Applications
Short-range Ordering and Its Effects on Mechanical Properties of High-entropy Alloys
Short Range Order and the Evolution of Deformation Mechanisms in the CrCoNi Medium Entropy Alloy
Simulations and Modelling of the High Temperature Yield Behavior of BCC Refractory Complex Concentrated Alloys (RCCA’s)
Solid Solution Strengthening on CrCoNi-(Pd,V) Alloys
Stability and Growth Kinetics of Deformation Twin Embryos in BCC Complex Concentrated Alloys
Strength and Thermal Stability of Mechanically Driven Nanocrystalline High Entropy Alloys
Strength Reductions of Metal Alloys with Short-range Order as Revealed by Atomistic Simulations
Sulfidation Behavior of NbTiCr Multicomponent Alloy
Superconductivity in a New High-entropy Alloy Nb34Ti33Mo11Hf11V11
Synthesis and Characterization of High-Cr and High-Co Duplex High Entropy Alloys in the CrCoNiAl System
Synthesis & Characterization of Bulk Materials Towards the Development of Spinodally-hardened, Superhard High Entropy Ceramics
Tensile Creep Behavior of a Nb45Ta25Ti15Hf15 Refractory High-entropy Alloy
Testing the Origin of the High Strength of Complex Concentrated Alloys using Large-scale Molecular Dynamics Simulations
The Compositional Dependence of Deformation Mechanisms, Strength, and Ductility in a Pseudo-binary Cr-Co-Ni Alloy System
The Fundamentals of Recrystallization in Binary Niobium Alloys
The Mechanical Properties and Tribological Performance of High Entropy (AlCoCrNiSi)100-xNx Thin Films
The “Commodity Approach”: A Novel and Sustainable Method to Develop Non-equitomic CoCrFeNiMox High Entropy Alloys
Thermo-mechanical Processing of Refractory Multi Principal Element Alloys
Thermodynamics of Refractory Compositionally Complex Alloys
Thermomechanical Processing Maps and Microstructure Characterization of Cr-containing Refractory Complex Concentrated Alloys
Through the Looking Glass: Recent Progress in the Characterization of High Entropy and Compositionally Complex Alloys
Towards Design of Multifunctional High Entropy Alloy using Metastability Engineering
Towards More Robust EXAFS Analysis for Quantifying Short Range Order in Multicomponent Alloys
Tuning Composition via Computational Thermodynamics to Improve Corrosion Resistance of CoCrFeMnNi Multi-principal Element Alloys
Tuning Scale Formation in Al-containing Refractory High Entropy Alloys via Reactive Elements Addition
ULTIMATE: Advanced Manufacturing of Refractory Complex Concentrated Alloy-based Composites
Understanding Oxidation in High Entropy Alloys
Understanding Processing Pathways for Chemical Short-range Order in Equiatomic CoCrNi Alloy
Unleashing the Power of Machine Learning for High-Entropy Alloy Discovery: Phase Prediction
Unraveling SRO in CrCoNi and FeCrCoNi Alloys: Insights from Indirect Methods
Unraveling the mechanisms of stability in CoxMo70-xFe10Ni10Cu10 high entropy alloys via physically interpretable graph neural networks
Wick Transducers with High Entropy Alloys: Unveiling Novel Thermoelectric and Superparamagnetic Behaviors
Wire Arc Additive Manufacturing of Fe-rich CrMnFeCoNi High Entropy Tribological Alloy
Yield Strength-plasticity Trade-off and Uncertainty Quantification in ML-based Design of Refractory High-entropy Alloys

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