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Meeting MS&T21: Materials Science & Technology
Symposium Probing Defect Properties and Behavior under Mechanical Deformation and Extreme Conditions
Presentation Title Effects of Electronic Structures on Defect and Mechanical Properties of BCC Multicomponent Alloys
Author(s) Yong-Jie Hu, Liang Qi
On-Site Speaker (Planned) Liang Qi
Abstract Scope Mechanical properties of BCC transition metals and alloys are significantly affected by their partially filled d-band electrons. Here I present several examples of understanding and quantifying these electronic effects on the defect behavior and mechanical properties based on first-principles calculations. The first example shows a general linear correlation that can be found between two descriptors of local electronic structures at defects in pure metals and the solute-defect interaction energies in binary alloys of refractory metals with transition-metal substitutional solutes. In addition, with these local electronic descriptors and a simple bond-counting model, we developed regression models to accurately and efficiently predict the unstable stacking fault energy and surface energy for BCC refractory multicomponent alloys. Using the regression models, we performed a systematic screening of planar fault energies and their ratio in the high-order multicomponent systems to search for alloy candidates that may have enhanced strength-ductile synergies.
Proceedings Inclusion? Undecided


A Statistical Approach for Atomistic Calculations of Vacancy Formation Energy and Chemical Potentials in Concentrated Solid-solution Alloys
Automated Defect Detection in Electron Microscopy with Machine Learning
Defect Absorption at Grain Boundaries: A Grain Boundary Structure Perspective
Defect Properties and Deformation Mechanisms of Multi-component Intermetallics
Designing Metal and Amorphous Ceramic Composites for Extreme Conditions
Effects of Annealing and Ion Irradiation on Helium Implanted NiCo and NiFe Concentrated Solid-solution Alloys
Effects of Cr On 1/2<111> to <100> Loop Transformation in Concentrated Fe-Cr Alloys under Irradiation
Effects of Electronic Structures on Defect and Mechanical Properties of BCC Multicomponent Alloys
Elemental Partitioning Behavior among Precipitates in Alumina-forming-austenitic Stainless Steel
Enhanced Load Transfer and Ductility in Al-9Ce Alloy through Heterogeneous Lamellar Microstructure Design by Cold Rolling and Annealing
Estimating the Strengthening Parameters for Irradiated Alloys Using Atomic Scale Dislocation Dynamics
Impact of Carbon Nanotube Defects on Fracture Mechanisms in Ceramic Nanocomposites
Impact of Grain Boundary and Surface Diffusion on Fission Gas Release in UO2 Nuclear Fuel Using a Phase Field Model
In-situ Studies on Radiation Response of a Nanotwinned Steel
In-situ Study of Failure Defects in Cu/Nb Nanolaminates under Deformation
In-situ Transmission Electron Microscopy of Intermittent Dislocation Activities and Deformation Mechanisms
Influence of Microstructural Variation on Spall Failure of Al7085
Investigating Deformation Mechanisms in Ni-based Superalloys with Compact γ'- γ" Coprecipitates
Irradiation-induced Self-organization of the Microstructure in Irradiated Alloys and Its Influence on Mechanical Properties
Irradiation Defects and Strain-induced Martensitic Transformations
Irradiation Response of FCC and BCC Compositionally Complex Alloys Using In-situ and Ex-situ Irradiations
Lattice Distortion in NbTaTiV and NbTaTiVZr Refractory High-entropy Alloys
Local Phase Transformation Strengthening in Ni-based Superalloys
Long-range One-dimensional Glide of Defect Clusters in Irradiated Materials: Experimental Evidence and Consequences
Machine Learning Driven In-situ TEM with Ion Irradiation
Measuring Elemental Segregation and Vacancy Migration Using Atom Probe Tomography
Mechanical and Microstructural Responses of Severe-plastic Deformed High Entropy Alloys under Irradiation
Multimodal and Multiscale Defect Characterization and Property Correlation for Nuclear Fuel and Materials via Advanced Post Irradiation Examination Techniques
Nanomechanical Properties of Neutron Irradiated Austenitic Steels
Now On-Demand Only - Imaging Electronic Properties of Ferroelectric Interfaces and Domain Walls via 4D STEM
Now On-Demand Only - The Role of Anisotropy on the Defect Self-organization in Metals under Irradiation
Phase-field Modeling of Electromigration-mediated Void Migration and Coalescence under Mechanical and Current-stressing in Interconnect Lines
Probing Materials Properties across Scales with Scanning Diffraction in Transmission Electron Microscopy
Radiation Enhanced Diffusion in Fe2O3 and Cr2O3
Studying Radiation Effects in Nuclear Fuels via Advanced Characterization and Modeling
Surprisingly High Irradiation-induced Defect Mobility in Fe3O4 as Revealed through In Situ Transmission Electron Microscopy
Survey of Defect Absorption Effects in Grain Boundaries
Switching the Fracture Toughness of Single Crystal ZnS by Light Irradiation
Synchrotron High-energy X-ray Studies of Nuclear Structural Materials: Deformation and Additive Manufacturing
The Effects of Sample-preparation-induced Defects on the Mechanical Properties of Single Crystal Aluminum Nano-pillars
The Impact of Elastic Anisotropy on Hydride Morphology in Zirconium
The Role of Interfaces in Mechanical Response and Radiation Resistance of Ceramics
Ultra-high Strength and Plasticity Mediated by Partial Dislocations and Defect Networks

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