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Meeting 2021 TMS Annual Meeting & Exhibition
Symposium High Entropy Alloys IX: Structures and Modeling
Presentation Title Atomistic Modeling of Screw Dislocations in Body-centered Cubic High-entropy Alloys
Author(s) Sheng Yin, Jun Ding, Mark Asta, Robert Ritchie
On-Site Speaker (Planned) Sheng Yin
Abstract Scope Recently, much attention has been focused on refractory HEAs. However, unlike fcc-HEAs, there have been fewer investigations on bcc-HEAs, specifically on the dislocation core properties, mobility and possible effects of chemical short-range order (SRO). Here, using density-functional-theory combined with molecular dynamics, we investigate the distribution of dislocation core properties in MoNbTaW RHEAs alloys, how they are influenced by SRO and the mobility of screw/edge dislocations. The averaged core energies are found to be larger than those in the corresponding pure constituent bcc metals, and are relatively insensitive to the degree of SRO. However, the presence of SRO will induce diffuse antiphase boundaries and is shown to have an effect on narrowing the distribution of dislocation core energies and decreasing the spatial heterogeneity of core energies in the RHEA. It is argued that the energy landscape of the dislocations would heterogeneously influence dislocation motion, thereby affecting the mechanical behavior of HEAs.
Proceedings Inclusion? Planned: TMS Journal: Metallurgical and Materials Transactions

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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