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Meeting 2016 TMS Annual Meeting & Exhibition
Symposium Computational Materials Engineering for Nuclear Reactor Applications
Presentation Title Z-3: Beryllium Segregation to Zr(0001) Surface by First Principles
Author(s) Abhinav Jain,
On-Site Speaker (Planned) Abhinav Jain
Abstract Scope High-temperature oxidation of zircalloys can pose a serious safety risk for nuclear fuel cladding applications, thus driving the search for oxidation resistant alloys. Ellingham diagrams suggest preferential oxidation of beryllium over zirconium, but the atomic-scale behavior of Be near Zr surfaces is unknown. We perform first principle calculations using density functional theory to investigate the stability of Be at possible sites in the Zr(0001) surface and bulk. Our calculations predict that Be favors substitutional sites, with the substitutional site in the top surface layer being the most stable. Charge density analysis shows charge redistribution around the solute atom in substitutional sites, with the largest changes near the surface. The calculated surface segregation energy suggests that Be migrates towards the surface at high temperatures, which could enhance oxidation resistance.
Proceedings Inclusion? Planned: A print-only volume

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

3D Phase Field Simulation of Grain Growth in Porous UO2
An Overview of the Fuel, Materials and Chemistry Focus Area within the CASL Energy Innovation Hub
Analysis of the Candidate Alternative Fuel Cladding FeCrAl during LWR Operation Using the BISON-CASL Fuel Performance Code
Cluster Dynamics Modeling of Damage Evolution in Iron Chrome Alloys
Cluster Dynamics Modeling of Extended Defects in Irradiated UO2 with Off-stoichiometry Considerations
Computational Materials Engineering for Reactor Applications Using the Open-Source MOOSE Framework
Computer Modeling of Hydrogen and Oxygen Transport during Zirconium Corrosion
Coupled Micro/Meso/Macro Modeling of the Crud Source Term in Light Water Reactors
Coupled PWR Oxidation Modeling with the HOGNOSE Code
Coupling Radiation Damage from Binary Collision Monte Carlo to Phase Field Microstructure Evolution
Development and Application of Accident Tolerant Fuel Models
Development of the NEAMS Fuels Product Line
Enhanced Helium Clustering Process in Iron
First Principles Neural Networks and Diffusion in Nuclear Structural Materials
Long-Term Defect Evolution in Iron-based Alloys from SEAKMC Simulations
Microstructure-explicit Rate Theory Modeling of Point Defect Transport during Irradiation Damage
Molecular Dynamics Simulations on Homogeneous Hydride Nucleation in Alpha-Zr
Multi-scale Simulation of Fission Gas Diffusion in UO2 Nuclear Fuel
Multiscale Modeling of the Coherency Loss of Hydrides in αZr
One Dimensional Migration and Gas Bubble Superlattice Formation in UMo Metal Fuels--a Phase-field Model
Optimization of Self-interstitial Clusters in 3C-SiC Using Generic Algorithm
PCI Analysis of a Commercial PWR using Bison-CASL Fuel Performance Code
Phase-field modeling of ODS particle behavior in the metallic system.
Predicting the Radiation Dependent Flow Stress and Cleavage Failure in RPV steels using Crystal Plasticity
Role of Stoichiometry on Ordering in Ni-Cr Alloys
Silicon and Vacancy Diffusion near an Edge Dislocation in Nickel under Irradiation
Stochastic Modeling of the Corrosion of Zirconium and its Alloys: Theory and Application to Autoclave Corrosion
Structural Integrity Analysis of Reactor Pressure Vessel with Lamellar Flaws in Grizzly
Thermo-Mechanical Analysis of SiC/SiC Composite Cladding for LWR Application.
Thermodynamic Modeling of Complex Oxide Phases in U-M-O Systems where M = Ce, Nd, Pr, La, Y, Gd, and Th
Validation of BISON Calculation of Hydrogen Distribution by Comparison to Experiment
Z-10: Texture Measurement and Prediction of Rolled α-uranium Foil
Z-11: Using Phase Field Modelling to Investigate the Bubble Lattice Phenomenon in Nuclear Fission Materials
Z-1: A Spatially Resolved Stochastic Cluster Dynamics Approach for Simulating Radiation Damage Accumulation in α-Fe
Z-2: Ab initio Study of Native Defects Near the Stacking Faults of 3C-SiC
Z-3: Beryllium Segregation to Zr(0001) Surface by First Principles
Z-4: Cluster Dynamics Modeling of Coupling of Cu-rich and Mn-Ni-Si Precipitates in RPV Steels
Z-5: Computational Modeling of the Structure of Jogged Screw Dislocations Responsible for Zircaloy Creep
Z-6: Dislocation Loop Sink Strengths: A 3D Phase-field Modelling Including Realistic Anisotropic Effects
Z-7: Gas Bubble Kinetics in an Irradiated U-Mo Using a Multistate Simulation Approach
Z-8: Phase Field Model of Multiphase Hydrides in Zirconium Fuel Rod Claddings
Z-9: Sensitivity Analysis of Rate Equations and Kinetic Monte Carlo Models

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