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Meeting	2021 TMS Annual Meeting & Exhibition
Symposium	High Entropy Alloys IX: Structures and Modeling
Presentation Title	Statistics of the NiCoCr Medium-entropy Alloy: Novel Aspect of an Old Puzzle
Author(s)	Zongrui Pei, Rui Li, G. Malcolm Stocks, Michael C. Gao
On-Site Speaker (Planned)	Zongrui Pei
Abstract Scope	We study the K-state phenomenon in the NiCoCr medium-entropy alloy using first-principles techniques jointly with the efficient Wang-Landau Monte-Carlo and simulated annealing algorithms. Our theoretical results successfully explain the existence of the peak around 940 K in the experimental specific heat curve that characterizes the K-state phenomenon and give a fine picture of its atomic origin. The peak is caused by the maximum change of the local configurations characterized by the short-range order (SRO) parameters at that temperature. Surprisingly, we find the Ni-Co pair distribution is not random even above the ordering transition temperature, dramatically different from Ni-Cr and Co-Cr, indicating the system cannot be treated as a pseudo binary alloy. This prototypical example shows the complicated nature of multicomponent alloys different from binary alloys. Our methods can be directly used to study the important K-state phenomenon observed in many other composition-concentrated alloys regardless of their number of components.
Proceedings Inclusion?	Planned: TMS Journal: Metallurgical and Materials Transactions
Keywords	High-Entropy Alloys, Modeling and Simulation, Computational Materials Science & Engineering

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

Ab Initio Modeling on the Elastic Properties of Al-Co-Cr-Fe-Ni High Entropy Alloys: A Case Study with FCC Phase

Accelerated Exploration of Refractory Multi-principal Element Alloys by Machine Learning

An Averaged Cluster Approach to Include Chemical Short Range Order in First Principles Calculations with Application to High Entropy Alloys

Analysis of Multi-hit Events in Atom Probe Tomography of Refractory High Entropy Alloys

Atomistic Modeling of Screw Dislocations in Body-centered Cubic High-entropy Alloys

Can We Control Lattice Distortions in Entropy-stabilized Oxides?

Characteristics of Dislocation Slip in Refractory Multi-principal Element Alloys

Core Effect of Local Atomic Configuration and Design Principles in AlxCoCrFeNi High-entropy Alloys

Deformation Behavior of a Model High Entropy Alloy from Atomistic Simulations

Development of Interatomic Potentials to Model the Deformation Behaviors in Highly Concentrated/Entropy-stabilized Ni-base Superalloys

EAM and RF-MEAM Potentials for Thermal Properties of Zirconium Diboride

Efficient First-principles Methods of Calculating Stacking Fault Energies in High Entropy Alloys: Comparison of FCC and BCC Lattices

Electronic Effects on the Mechanical Properties of HEA

Ex-situ and In-situ Characterization of Early Stage Oxidation Mechanism of High Entropy Alloys

Examination of the Bulk Metal-oxide Layer Interface of a Cr-Nb-Ta-V-W High Entropy Alloy at 700 and 800oC

Extrapolation of Machine Learning Models for Designing Multi-principal Element Alloys

Faulting-mediated Plasticity in a CoCrNiW Complex Concentrated Alloy

Grain-scale Plastic Response of Equiatomic CoCrFeMnNi High-entropy Alloy Using High Energy Diffraction Microscopy

Heavy Ion Irradiation Response of AlxFeCrNiMn High Entropy Alloys

Influence of Ductile Multicomponent Intermetallic Phase on Mechanical Behavior in High-entropy Alloys

Machine Learning Enabled Prediction of Stacking Fault Energies in Concentrated Alloys

Mechanisms of Short-range Ordering and Cluster Formation and their Effects on Mechanical Properties of High-entropy Alloys

Microstructure and Mechanical Properties of a Dual Phase Transformation Induced Plasticity Fe-Mn-Co-Cr High Entropy Alloy

Mobility of Dislocations in FeNiCrCoCu High Entropy Alloys via Molecular Dynamics Simulations

Monte Carlo Study of the Entropy Hypothesis Associated with High-entropy Alloys

Nitrogen-induced Solid Solution Hardening of an Austenitic (CrFeMnNi) HEA

On Sluggish Diffusion in Random, Equimolar FCC Alloys

Optimalizing Properties of High Entropy Alloy by Machine Learning and Multiscale Simulations

Phase-Field Dislocation Dynamics Modeling of Refractory Multi-Principal Element Alloys

Phase Stability of High Entropy Alloys: Effects of Pressure and Temperature

Phase Stability of NbVZrMx (M = Ti, Mo; x = 0 – 1) Refractory Complex Concentrated Alloys

Predicting High Entropy Alloy Behavior: What We Can Learn from Non-empirical Approaches

Rational Use of Entropy Unavoidability in High-entropy Ceramics

Revisit the VEC Rule in High Entropy Alloys (HEAs) with High-throughput CALPHAD Approach and Its Applications for Material Design: A Case Study with Al-Co-Cr-Fe-Ni System

Role of Local Chemical Order in Orientation Relationship Determination in an Al0.3CoCrFeNi High Entropy Alloys

Screening of Generalized Stacking Fault Energies, Surface Energies and Intrinsic Ductile Potency of Refractory Multicomponent Alloys

Statistics of the NiCoCr Medium-entropy Alloy: Novel Aspect of an Old Puzzle

Structural Essentiality for Plasticity of High-entropy Alloys Profiled by Data Mining

The Application of High-throughput Calculations in High Entropy Alloys

Understanding Radiation Resistance in High Entropy Alloys Through Atom Probe Tomography

Unique Deformation Behavior in the NbTaTiV Refractory High-entropy Alloy

Unprecedented Supercritical Elasticity in NiCoFeGa Multi-principal-element Alloys

Using Large Scale Ab Initio Computing to Predict and Understand High Entropy Alloys Formation

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