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Meeting 2020 TMS Annual Meeting & Exhibition
Symposium Computational Materials Science and Engineering of Materials in Nuclear Reactors
Presentation Title Molecular Dynamics Simulations of Phosphorus Migration in a Grain Boundary of α-iron
Author(s) Ken-Ichi Ebihara, Tomoaki Suzudo
On-Site Speaker (Planned) Ken-Ichi Ebihara
Abstract Scope Phosphorus(P) causes steels the grain boundary(GB) embrittlement, which is considered to influence the ductile-brittle transition in reactor pressure vessel steels. In order to develop a rate theory model for calculating GB P segregation based on atomistic processes, so far, we have evaluated the diffusion coefficient of P migration due to dragging by vacancies and self-interstitial atoms and the influence of thermal GB fluctuation and strain around GBs to the P migration. However, the atomistic process that P atoms de-trap from GBs, which is essential to the rate theory model, is still unclear. In this study, we simulated the migration of a P atom in the region of a Σ 3 symmetrical tilt GB using molecular dynamics and evaluated the migration barrier energy. From the results, we found that P atoms can migrate through gaps between iron atoms inside the GB region. In addition, the influence of vacancies is discussed.
Proceedings Inclusion? Planned: Supplemental Proceedings volume

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A Micromechanics-based Modeling Approach to Predict the Mechanical Properties of Zircaloy with Hydride Precipitates
A Physical Model of Zircaloy Corrosion in Water for Simulating Nuclear Reactor Clad Response
Ab-initio Molecular Dynamics Simulations of bcc U and U-Zr Alloys
Amorphous Zirconia: a Host for Excess Oxygen in Cladding Barrier Oxides?
Analyzing U-Zr Experimental Data Using Quantitative Phase-field Simulation and Sensitivity Analysis
Application of Variational Bayesian Monte Carlo Method for Improved Prediction of Doped UO2 Fuel Performance
Atomistic Studies of Nuclear Materials with Temperature: Uranium Nitride and Thermocouples
Atypical Melting Behaviour of (Th,U)O2, (Th,Pu)O2 and (Pu,U)O2 Mixed Oxides
Corrosion of Silicon Carbide in Nuclear Environments
Density Functional Theory Study of He/H Effect in W-Ni-Fe Composite for Plasma Facing Material
Developing Capabilities to Investigate the Effect of Curvature on the Radiation Response of Solid-state Interfaces
Development and Testing of Machine Learning Interatomic Potentials for Radiation Damage Calculations
DFT Calculations for Modeling Point Defect and Fission Gas Behavior in Nuclear Fuels
DFT+U Point Defect Calculations of Uranium Mononitride
Diffusion and Interaction of Prismatic Dislocation Loops in Stochastic Dislocation Dynamics
E-33 (Invited): Development of a New Thermochemistry Solver for Multiphysics Simulations of Nuclear Materials
E-34: Ab-initio Modelling of Iodine Defects in Strained Zirconium and Ordered Zirconium-oxygen Suboxides
E-36: ICME Modeling of U-10%wt Mo Alloys: A Linkage between Microstructure Evolution and Process Modeling
E-37: Machine Learning-assisted Risk-informed Sensitivity Analysis for ATF Under SBO
E-38: Mesoscale Modeling of High Burn-up Structure (HBS) Formation and Evolution in U-Mo Alloys
E-39: Molecular Dynamics and Phase-field Study of Anisotropic Grain Growth Behavior in UO2
E-40: Origin of Hardening in Spinodally-decomposed Fe-Cr Binary Alloys
E-41: Recrystallization and Grain Growth Simulations for Multiple-pass Rolling and Annealing of U-10Mo
E-44: The Contribution of Li Vacancies to the Evolution of Thermal Conductivity in Irradiate LiAlO2
E-45: Thermodynamics of Hydrogen Pickup in Zr Alloys
Electron-phonon Coupling Effects in Ion Irradiation of Metallic Systems
Exploration of Fundamental Radiation Effects Phenomena in Materials
First-principles Cluster Expansion Study of Fe and Mo Effects on Atomic Ordering in Ni-Cr Alloys
First Principle Studies of Effects of Solute Segregation on Grain Boundary Strength in Ni-based X-750 Alloy
First Principles Modeling of Ion Ranges in Self-irradiated Tungsten
First Principles Modelling of the Role of Electrons in Collision Cascades in Solids
Influence of Coordination Numbers on Representing Molten Salts for Nuclear Reactor Applications Using the Modified Quasi-Chemical Model (MQM)
Mesoscale Modeling and Experiments for Predicting the Thermal Conductivity of UZr Fuels
Microstructure-based Finite Element Model to Investigate the Effect of Grain Size and Homogenization on Hot-rolled U-10Mo
Modeling of Interface Evolution during Zirconium Alloy Corrosion
Modeling the Fracture of Zirconium at an Atomic Level and Analyzing the Effects of Temperature and Strain Rate on the Deformation Mechanisms
Molecular Dynamics Simulations of Mixed Materials in Tungsten
Molecular Dynamics Simulations of Phosphorus Migration in a Grain Boundary of α-iron
Molecular Dynamics Studies of Thermal Conductivity Degradation of UO2 due to Dispersed Xe Atoms and Xe Bubbles
Phase-field Simulation of Intergranular Fission Gas Bubble Growth in Uranium Silicide
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