Ground-State Structure Search of Defective High-Entropy Alloys Using Machine-Learning Potentials and Monte Carlo Sampling

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Zhu, Siya, Arroyave, Raymundo
Format:	Preprint
Published:	2026
Subjects:	Materials Science
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Machine Learning Potentials for Alloys: A Detailed Workflow to Predict Phase Diagrams and Benchmark Accuracy
by: Zhu, Siya, et al.
Published: (2025)

Accelerating CALPHAD-based Phase Diagram Predictions in Complex Alloys Using Universal Machine Learning Potentials: Opportunities and Challenges
by: Zhu, Siya, et al.
Published: (2024)

Influence of Coherent Elastic Strain on Phase Separation in BCC Nb-V Alloys
by: Zhu, Siya, et al.
Published: (2026)

Construction and Tuning of CALPHAD Models Using Machine-Learned Interatomic Potentials and Experimental Data: A Case Study of the Pt-W System
by: Kunselman, Courtney, et al.
Published: (2025)

Visualizing High Entropy Alloy Spaces: Methods and Best Practices
by: Vela, Brent, et al.
Published: (2024)

Deciphering Chemical Ordering in High Entropy Materials: A Machine Learning-Accelerated High-throughput Cluster Expansion Approach
by: Vazquez, Guillermo, et al.
Published: (2024)

Predicting interstitial elements in Refractory Complex Concentrated Alloys
by: Huang, Aomin, et al.
Published: (2025)

Hierarchical Gaussian Process-Based Bayesian Optimization for Materials Discovery in High Entropy Alloy Spaces
by: Alvi, Sk Md Ahnaf Akif, et al.
Published: (2024)

Revealing Nanostructures in High-Entropy Alloys via Machine-Learning Accelerated Scalable Monte Carlo Simulation
by: Liu, Xianglin, et al.
Published: (2025)

An Active Learning Interatomic Potential For Defect-Engineered CoCrFeMnNi High-Entropy Alloy
by: Sahoo, Manish, et al.
Published: (2025)

Decoding Non-Linearity and Complexity: Deep Tabular Learning Approaches for Materials Science
by: Attari, Vahid, et al.
Published: (2024)

From Data to Alloys Predicting and Screening High Entropy Alloys for High Hardness Using Machine Learning
by: Bouri, Rahul, et al.
Published: (2025)

Interpretable Machine Learning for High-Strength High-Entropy Alloy Design
by: Bajpai, Anurag, et al.
Published: (2024)

Performance-driven Computational Design of Multi-terminal Compositionally Graded Alloy Structures using Graphs
by: Allen, Marshall D., et al.
Published: (2024)

Good Enough is Better: Feasibility vs. Pareto-Optimality in Alloy Design
by: Maguire, Cayden, et al.
Published: (2025)

Physics-Informed Gaussian Process Classification for Constraint-Aware Alloy Design
by: Hardcastle, Christofer, et al.
Published: (2025)

Mapping of Microstructure Transitions during Rapid Alloy Solidification Using Bayesian-Guided Phase-Field Simulations
by: Mancias, José, et al.
Published: (2025)

Supply Risk-Aware Alloy Discovery and Design
by: Mulukutla, Mrinalini, et al.
Published: (2024)

Quantum-Annealing Enhanced Machine Learning for Interpretable Phase Classification of High-Entropy Alloys
by: Hoyos, Diego Ibarra, et al.
Published: (2025)

Data Driven Insights into Composition Property Relationships in FCC High Entropy Alloys
by: Flores, Nicolas, et al.
Published: (2025)

Discovering High-Entropy Oxides with a Machine-Learning Interatomic Potential
by: Sivak, Jacob T., et al.
Published: (2024)

Microstructure-Aware Bayesian Materials Design
by: Khatamsaz, Danial, et al.
Published: (2025)

Physically Consistent Machine Learning for Melting Temperature Prediction of Refractory High-Entropy Alloys
by: Hasnain, Mohd
Published: (2026)

Mo-Re-W Alloys for High Temperature Applications: Phase Stability, Elasticity, and Thermal Property Insights via Multi-Cell Monte Carlo and Machine Learning
by: Doležal, Tyler D., et al.
Published: (2025)

Fatigue Behavior of High-Entropy Alloys
by: Chen, Shiyi, et al.
Published: (2024)

Monte Carlo Simulations of Crystal Defects in Open Ensembles
by: Walsh, Flynn, et al.
Published: (2025)

Machine Learning Interatomic Potentials for Million-Atom Simulations of Multicomponent Alloys
by: Shuang, Fei, et al.
Published: (2026)

From High-Entropy Alloys to Alloys with High Entropy: A New Paradigm in Materials Science and Engineering for Advancing Sustainable Metallurgy
by: Torralba, Jose Manuel, et al.
Published: (2025)

Nonmagnetic Ground State of Rutile RuO$_2$ from Diffusion Quantum Monte Carlo
by: Ahn, Jeonghwan, et al.
Published: (2026)

Electronic-Structure Correlations Governing Superconductivity in Nb-Based High-Entropy Alloys
by: Bijoy, Md Sabbir Hossen, et al.
Published: (2026)

Effect of Alloying on Intrinsic Ductility in WTaCrV High Entropy Alloys
by: Korpe, Akshay, et al.
Published: (2025)

Analytical Gradient-Based Optimization of CALPHAD Model Parameters
by: Kunselman, Courtney, et al.
Published: (2025)

Multi-fidelity Machine Learning Interatomic Potentials for Charged Point Defects
by: Wang, Xinwei, et al.
Published: (2026)

The Role of Allotropy on Phase Formation in High Entropy Alloys
by: Kaufmann, Kevin, et al.
Published: (2024)

From Quantum Annealing to Alloy Discovery: Towards Accelerated Design of High-Entropy Alloys
by: Ibarra-Hoyos, Diego, et al.
Published: (2025)

An Analytic Model to Determine the Interstitial-Solute Energetics and Underlying Mechanism in Refractory High-Entropy Alloys
by: Zhu, Qianxi, et al.
Published: (2025)

High-Throughput Exploration of Refractory High-Entropy Alloys for Strength and Plasticity
by: Giles, Stephen A., et al.
Published: (2025)

Importance of Electronic Entropy for Machine Learning Interatomic Potentials
by: Petersen, Martin Hoffmann, et al.
Published: (2026)

CLAMM: a spin CLuster expansion--Monte Carlo toolkit for Alloys and Magnetic Materials
by: Blankenau, Brian, et al.
Published: (2025)

Determinants of Self-Interstitial Energetics in Refractory High-Entropy Alloys
by: Zhang, Zichen, et al.
Published: (2026)