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Meeting 2017 TMS Annual Meeting & Exhibition
Symposium High Entropy Alloys V
Presentation Title Interatomic Potential Function Development for the FeNiCoCr High Entropy Alloy
Author(s) J. Wei, Y. Zhuang, PJ Yu, Alice Hu
On-Site Speaker (Planned) Alice Hu
Abstract Scope As the high entropy alloy has become a more and more popular research field, numerous experimental research work has been published with different applications, such as tension, fatigue, and fracture behavior, irradiation damage, oxidation, corrosion…etc. Reliable molecular dynamics simulations are thus needed to benchmark with experimental results for larger-scale calculations, such as the slip of dislocations, grain-boundary and irradiation cascade. However, none of the current mixing method from the embedded atom method (EAM) or Lennard-Jones (LJ) potential can accurately estimate the lattice structure and stacking fault energy. Therefore an accurate potential function is urgently required. We choose the modified embedded atom method (MEAM) as the fitting form, which can be expressed as the summation of the embedding function and pair potential between any two atoms. We will construct a database for different alloy compositions and calculate the total energy by the density function theory (DFT). The actual fitting process would be completed by the General Utility Lattice Program (GULP) code package.
Proceedings Inclusion? Planned: Supplemental Proceedings volume


A Computational Investigation on Diffusion in High-entropy Alloys
A Critical Review of High Entropy Alloys and Related Concepts
A Highly Fracture and Fatigue Resistant Al0.3CoCrFeNi High Entropy Alloy
A Multifaceted Approach to Analyze the Serration Behavior in High Entropy Alloys and Other Material Systems
Adaption of Metal Injection Molding to Quinary High Entropy Alloys
Aluminum Diffusion in High Entropy Alloys
An In Situ TEM Observation on Thermal Stability of High Entropy Alloys
Application of a High Accuracy Diffusion Kinetics Formalism to High Entropy Alloys
Atomic-level Disorder and Defect Dynamics in Concentrated Solid-solution Alloys
Atomistic Modeling of Solid-solution Structures of High Entropy Alloys
Atomistic Simulations in a Model FCC High Entropy Alloy: Effects of Annealing
Bringing High-entropy Alloys Close to High-temperature Applications: Single Crystal Growth, Microstructure Characterization, and Mechanical Tests
Carbides-induced Hardening of CoCrFeMnNi Family of HEAs
Combinatorial Design of High Entropy Alloys: Discovery of a Novel Single BCC Solid Solution
Complex Structural Factors Governing Unique Properties of FCC High Entropy Alloys Studied by Theory and Experiment
Composition, Temperature, and Crystal Size Effects on the Mechanical Response of AlCoCrFeNi High Entropy Alloy
Constitutive Modeling of CrMnFeCoNi High Entropy Alloys
Corrosion-resistant Nobility of AlxCoCrFeNi High-enthropy Alloys
Creep Strength, Deformation, and Fracture in Single Phase High Entropy Alloy
Deformation Characteristics and Thermomechanical Processing of Complex Concentrated Alloys
Degradation Behavior of High Entropy Alloys – Corrosion, Erosion, and Wear
Design of High Entropy Alloys for Turbine Applications
Design of Light-weight High-Entropy Alloys
Design of Novel Precipitate Strengthened Al-Co-Cr-Fe-Nb-Ni High-entropy Alloys
Design of "High Entropy Alloys" (HEA) with Optimal Combinations of Stability, Density, Strength and Ductility
Development of High Entropy Alloy Foam with Ultra-low Thermal Conductivity and High Strength
Dynamic Behavior and Grain Refinement of AlxCoCrFeNi High-entropy Alloy
Effect of Process Changes in the Manufacture and Mechanical Properties of High Entropy Alloys
Effects of Preparation Methods on the Microstructures and Properties of High Entropy Alloys
Elastic Properties of High-entropy Alloys from First-principles
Electronic and Lattice Heterogeneity in High-entropy Alloys
Experimental Demonstration of Isotope-free Simultaneous Measurement of Self- and Inter-diffusion Coefficients
Fabrication of High-entropy Refractory Metal Carbides
Fatigue Behavior of High-entropy Alloys
Formations, Thermodynamics and Elasticity of High-entropy Alloys
Hardening Mechanisms in High-entropy Alloys
Hexagonal Close-Packed High-entropy Alloys: The Effect of Entropy
High-entropy Alloys Properties and Short- and Long-range Ordering Predicted via Electronic-Structure-based Thermodynamics
In Situ TEM Investigation of the Thermal, Mechanical, and Corrosion Stability of High Entropy Alloys
Interatomic Potential Function Development for the FeNiCoCr High Entropy Alloy
Investigation of Equiatomic AlNbTiMoV and AlNbTaTiV Alloys for High Temperature Applications
Investigation of High Entropy Alloys based on Continuum Dislocation Dynamics
Irradiation Resistance of Low Activation High Entropy Alloys
Irradiation Responses of High-entropy Alloys at Elevated Temperatures
L-101: Exploring the Effects of Grain Refinement in Non-equiatomic High Entropy Alloys
L-102: High Throughput Exploration of High Entropy Alloys for High Temperature and Nuclear Applications via Diffusion Multiples
L-103: Liquid Phase Separation in Equiatomic High-entropy Alloys Containing Copper
L-104: Microstructural Investigations of a Nanocrystalline TiZrHfNbTa High-entropy Alloy
L-105: Positron Annihilation Study on Equiatomic Multicomponent Alloys
L-107: Structural and Mechanical Characterization of Refractory High Entropy Alloys
L-108: Synthesis of High-entropy Metal Diborides and Fluorite Oxides
L-109: Thermal Properties of Entropy Stabilized Oxides
L-110: Thermodynamic Approach for Designing New FCC High Entropy Alloy
L-111: Thermomechanical and Nanoindentation Study of High Entropy Alloys Derived from Equilibrium Solidification
L-113: Microstructures and Properties of As-Cast AlCrFeMnV, AlCrFeTiV, and AlCrMnTiV High Entropy Alloys
L-86: Annealing Twin Evolution and Grain Boundary Engineering during Recrystallization in CoCrFeNiMn High Entropy Alloys
L-87: Atomic-scale Homogenization in an fcc-based High-entropy Alloy via Severe Plastic Deformation
L-88: Construction of Pseudo Binary Phase Diagram in FeCoCrNi-Cu High Entropy Alloy System
L-89: Hydrogen Effects on the Mechanical Behavior of CoCrFeMnNi High-entropy Alloy: Role of Pre-strain
L-90: Mechanical Properties of Entropy Stabilized Oxides
L-91: Precipitation in High-entropy FeNiMnAlCr Alloy
L-92: The Fabrication and Oxidation Behavior of High-entropy Refractory Metal Carbides
L-94: Microstructure and Properties of the VNbMoTaW High Entropy Alloy Prepared Powder Metallurgy
L-95: A Combinatorial Assessment of AlxCrCuFeNi2 (0 < x < 1.5) Complex Concentrated Alloys: Microstructure, Microhardness, and Magnetic Properties
L-96: An Assessment of the Lattice Strain in the CrMnFeCoNi High-Entropy Alloy
L-97: Deformation Behavior and Solid Solution Hardening of Al-containing Refractory High-entropy Alloys
L-98: Development of Lightweight High Entropy Alloys using a CALPHAD Approach
Local Texture in a Swaged CrMnFeCoNi High-entropy Alloy
Mechanical and Corrosion Properties of CoCrFeNiTi-based High-entropy Alloy Additive Manufactured Using Selective Electron Beam Melting
Mechanisms Underlying the Remarkable Strength and Toughness of CrCoNi-based Medium- and High-Entropy Alloys at Ambient to Cryogenic Temperatures
Microstructural Evolution and Mechanical Behavior of a Non-equiatomic High-entropy Alloy Reinforced by Nanoprecipitates
Microstructural Response of High Entropy Alloy under Extreme Environments
Modeling Fundamental Properties of High Entropy Alloys
Modeling Slips in Slowly Deformed High Entropy Alloys and Comparison to Experiments
Nanomechanical Behavior and Nano-indentation Size Effects in High Entropy Alloys
Nanoscale Phase Separation in Al0.5CoCrFeNiCu High Entropy Alloys, as Studied by Atom Probe Tomography
New Deformation Twinning Mechanism in Equimolar Multi-component Alloys with Low Stacking Fault Energy
Novel Precious Metal High Entropy Alloys – Design, Structure and Mechanical Performance
On the Damage Tolerance of the High-entropy Alloy CrMnFeCoNi in the Range Room Temperature to Liquid Nitrogen Temperatures
On the Influence of Crystal Orientation and Testing Temperature on the Local Mechanical Properties of High Entropy Alloys
Ordering Effects and Dislocation Structures in High Entropy Alloys: A Computational Approach
Partial Chemical Ordering of Body Centered Cubic High Entropy Alloys
Phase Prediction via Ab-initio Monte Carlo Simulation for High-entropy Alloys
Phase Stability of the CrMnFeCoNi High-entropy Alloy
Plastic Deformation Mechanisms in A3S and Cantor’s HEA Alloys Investigated by In Situ TEM Straining Experiments
Pre-osteoblastic Cell Responses to High-entropy Alloys
Precipitation Strengthening Effects in Powder Metallurgical High Entropy Alloys
Predicted Properties of NiFeCrCo Based HEAs from First Principles
Predicting Structural and Chemical Properties of Mo-based Refractory High-entropy Alloys
Radiation-induced Segregation in Ni-based Concentrated Solid Solution Alloys
Recrystallization and Grain Growth in High Entropy Alloys
Short Range Order in a BCC V-Nb-Mo-Ta-W High Entropy Alloy
Size Effects and Thermal Stability of High-entropy Alloys: Single Crystalline vs. Nanocrystalline
Small Angle Neutron Scattering Study of HEA Microstructure Evolution with Temperature and Applied Magnetic Field
Stability of Ordered Precipitates in Face Centered Cubic based High Entropy Alloys-Al 0.3 CoFeCrNi and Al 0.3 CuFeCrNi 2 and their Effect on Mechanicalproperties
Stress State, Strain Rate and Temperature Sensitivity of Alx(CrCoFeNi)1-x High Entropy Alloys (HEAs)
Strong Grain-size Effect on Deformation Twinning of an Al0.1CoCrFeNi High-entropy Alloy
Structural and Thermodynamic Properties of a Lightweight AlTiVCr High Entropy Alloy
Structural Transition in High Entropy Alloy CoCrFeMnNi under High Pressure
Synthesis and Characterization of Nanostructured Magnetic High Entropy Alloys
The Design of Creep-resistant High Entropy Alloys for Elevated-temperature Applications
The Oxidation of an Equimolar FeCoNiCrMn High-entropy Alloy in CO/CO2 Mixed Gases at 973K (700oC)
The Serrations of TiZrTM1TM2 (TM=Hf, Mo, Ta, V and W) High Entropy Alloys: An Integrated First-principles Calculation and Finite-elements Method Study
The Strengthening Mechanisms for a Family of High-entropy and Equiatomic Solid-solution Alloys
The Study of Fatigue Behavior in Refractory High Entropy Alloys
Theoretical Investigation of Structural and Electronic Properties of Entropy-stabilized Oxides
Uncovering Micro Mechanisms during Tensile Deformation for an Outstanding High Entropy Alloy via In Situ Neutron Diffraction
Uncovering the Dislocation Dynamics Leading to Planar Slips in High-entropy Alloy Nanopillars
Understanding and Designing High-entropy Alloys using a Cluster-plus-Glue-Atom Model
Unusually Low and Spatially Varying Stacking Fault Energy in Equimolar Multicomponent Alloys
Using a Large Scale Modelling Technique for Selection of HEAs Containing Atypical Elements
Weldability and Welding Solidification of an HEA Alloy
Weldability of Single-phase and Multi-phase High Entropy Alloys

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