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Meeting 2022 TMS Annual Meeting & Exhibition
Symposium Environmental Degradation of Multiple Principal Component Materials
Presentation Title Machine Learning Potential for High Entropy Alloys
Author(s) Qiang Zhu, Yanxon Howard, Pedro Santos, Xiaoxiang Yu, Yunjiang Wang
On-Site Speaker (Planned) Qiang Zhu
Abstract Scope In the past, the simulation of high entropy alloys (HEA) was largely based on the classical interatomic potentials. In this talk, we present PyXtal_FF—a package based on Python programming language—for developing machine learning potentials (MLPs) for more accurate modeling that is close to the level quantum mechanic simulation. The aim of PyXtal_FF is to promote the application of atomistic simulations through providing several choices of atom-centered descriptors and machine learning regressions in one platform. In particular, PyXtal_FF can train MLPs with neural network models, by simultaneously minimizing the errors of energy/forces/stress tensors in comparison with the data from ab-initio simulations. The trained MLP model from PyXtal_FF can be interfaced with the ASE and LAMMPS packages for large scale atomistic simulations. We will illustrate the performance of PyXtal_FF by applying it to investigate the BCC NbMoTaW, as well as several other prototypical binary systems.
Proceedings Inclusion? Planned:
Keywords High-Entropy Alloys, Computational Materials Science & Engineering, Machine Learning

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

B-1: Evaluating the Influences of Microstructural Attributes on the High Temperature Oxidation of a AlCoCrFeNi High Entropy Alloy
Computational Investigation of the Trends that Govern the Coefficient of Thermal Expansion in Rare-earth Silicates
Corrosion Interactions between a Candidate Hollandite Waste Form and Stainless Steel
Corrosion Resistance of Al-Cr-Ti Containing Compositionally Complex Alloys
Development of a New Aluminum Dissolvable Alloy for Hydraulic Fracturing Applications
Dynamic and Chemical Processes Associated with Deposit-induced Corrosion Testing at Elevated Temperatures
Enhanced Oxidation Resistance of (Mo95W5)85Ta10(TiZr)5 Refractory Multi-principal Element Alloy up to 1300C
Equivalent Hydrogen Fugacity during Electrochemical Charging of Nickel Single Crystal: Comparison with Gaseous Hydrogen Charging
Experimental and Numerical Assessment of the Corrosion Behavior of a Friction Stir Processed Equiatomic CrMnFeCoNi High Entropy Alloy in a Neutral Environment
Exploring Hydrogen-induced Martensitic Transformation and Twinning Effects Metastable Fe-Mn-Co-Cr High Entropy Alloys
Exploring Untapped Potential in High Entropy Alloys: Combinatorial Exploration in Corrosive Environments
Hydrogen Embrittlement Behavior of Face-centered Cubic High-entropy Alloys
Investigation of Low Temperature Oxidation Behavior of MoNbTaW Thin Films
Joining of FeCrAl Based Alloys for Lead Cooled Fast Reactor Applications
Localized Corrosion Resistance of Ni-Cr-Co-Fe-Mo MPE Alloys in Aqueous and Methanolic Environments
Machine Learning Potential for High Entropy Alloys
Microstructure and Corrosion of Multi-phase Ni-Fe-Cr-Mo-W-X Multi-principal Element Alloys
Modeling and Design of CoCrFeNi Multi-principle Element Alloys on Their Aqueous Corrosion Resistance via First Principle Calculations
Modeling Preferential Dissolution during Aqeous Corrosion of Multi-principal Element Alloys
NOW ON-DEMAND ONLY – Interpretable Machine Learning to Understand Corrosion in Complex Compositional Alloys
Optimization of Multicomponent Rare Earth Silicate Environmental Barrier Coating Properties
Oxidation of Different High Entropy Alloys Under the Influence of Water Vapour
Oxygen Modulation of Miscibility and Ordering in BCC Nb-Ti-Zr Alloys
The Tribocorrosion Behaviors of Al0.1CrCoFeNi Multi-principal Element Alloys in Different pH Conditions

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