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Meeting 2022 TMS Annual Meeting & Exhibition
Symposium Recent Investigations and Developments of Titanium-containing High Entropy Alloys
Presentation Title Neural-Network based atomistic simulation on chemical ordering formation and its kinetics in medium entropy alloys
Author(s) Shigenobu Ogata, Jun-ping Du
On-Site Speaker (Planned) Shigenobu Ogata
Abstract Scope Multi-principal alloys (MPAs), such as medium entropy alloys and high entropy alloys, are a breakthrough from the traditional alloy containing a single principal element. Recently, chemical ordering in MPAs is attracting a lot of attention. However, the concrete atomic configuration of the chemical ordering and the relationship between the chemical ordering and the annealing temperature and time has not been fully clarified. Here, we studied the chemical ordering in CrCoNi MEA using a large-scaled atomic model with a neural network potential (NNP) trained by density functional theory and molecular dynamics/Monte-Carlo (MD/MC) hybrid simulated annealing method. In addition, the kinetics of chemical ordering evolution through vacancy diffusion is studied using the NNP with kinetic Monte-Carlo (kMC) simulation method combined with a novel neural network technique of fast activation energy evaluation. The kMC simulations at various temperatures lead to a diagram of Time-Temperature-Chemical ordering (TTC) relation.
Proceedings Inclusion? Planned: None Selected
Keywords High-Entropy Alloys, Modeling and Simulation, Computational Materials Science & Engineering

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

A data-driven analysis for selection of Ti-containing high entropy alloys and future directions
Biocompatible titanium containing medium and high entropy alloys
Compositional Dependence of the (TiZrHf)50Ni25Co10Cu15 High Entropy Alloy Shape Memory Properties
Design and characterization of novel Ti-Zr-Nb-Mn-Fe medium and high entropy alloys for biomedical applications
Designing porous refractory high entropy alloy using the dealloying method
Effect of elemental combination on microstructure and mechanical properties of refractory medium entropy alloys
Effect of Hf and Zr composition on the phase equilibria and transformation temperatures of the (TiZrHf)50Co10Ni25Cu15 multi-principal element shape memory alloy
Enhanced mechanical properties of Ti60(NbVCr)34Al6 medium entropy by thermomechanical treatment
Evolution of Microstructure and Deformation Substructure in Al1 Mo0.5 Nb1Ta0.5Ti1Zr1, a Refractory HEA Alloy with Disordered BCC Precipitates Embedded in a Continuous Ordered B2 Matrix
Gas tungsten arc welding of Cr29.7Co29.7Ni35.4Al4Ti1.2 (at.%) high entropy alloy
In-Situ Laser-Deposited Ti-Based High Entropy Alloys for Aerospace Applications
INFLUENCE OF LASER IN-SITU DIRECT ENERGY DEPOSITION ON THE MECHANICAL PROPERTIES OF HIGH ENTROPY ALLOYS
Investigation of the BCC Phase Formation Region in the Al-Cr-Fe-Ti-V High-Entropy Alloys by Using High-Throughput Computational Method.
Investigation of the Temperature Dependence of Tensile Deformation Substructures in NbTiZr , Single Phase Equiatomic BCC Refractory High Entropy Alloy (RHEA)
Neural-Network based atomistic simulation on chemical ordering formation and its kinetics in medium entropy alloys
Phase stability and the role of Ti in W-Ta-Ti-Cr-V high-entropy alloys from the first principles thermodynamic study with experimental validation
Phase stability of hcp-HEAs containing Ti
Predicting the compositions of an Al-Co-Fe-Ni-Ti high-entropy system by the calculation of phase diagrams method coupled with high-throughput computations
Single-crystal mechanical properties of equiatomic and non-equiatomic high-entropy alloys
Solidification Microstructure of High Entropy Alloys Composed with 3d transition metal and silicon

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