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Meeting Materials Science & Technology 2020
Symposium Environmentally Assisted Cracking: Theory and Practice
Presentation Title Atomistic Simulations of the Transport and Trapping of Hydrogen in Zirconium
Author(s) Richard Whiting Smith, Natalia Tymiak-Carlson, Mikael Christensen, Erich Wimmer
On-Site Speaker (Planned) Richard Whiting Smith
Abstract Scope A new set of embedded atom method interatomic potentials has been developed for the Zr-H system using an extensive suite of density functional theory calculations. The functions enable large scale simulation of both hydrogen in solution and many aspects of the important phases of hydride. They are being used to investigate the behavior of hydrogen in and around various microstructural features such as vacancies, grain boundaries and irradiation-induced <a> and <c>-type loops to better understand their influence on transport and the heterogeneous nucleation of hydrides, with the goal of improving the fidelity of continuum level calculations. Dynamic simulations give insights unavailable to static and Monte Carlo calculations due to the important influence of a ballistic transport mechanism.
Proceedings Inclusion? Undecided

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

Analyzing High-angle Grain Boundary Network Connectivity Using Graph Theory
Assessing the Influence of Hydrogen on The Deformation Behavior of a Precipitation-hardened Nickel-based Alloy
Atomistic Simulations of the Transport and Trapping of Hydrogen in Zirconium
Corrosion Fatigue Testing of AA7085-T7451 in Complex Atmospheric Environments of Varied Humidity with Surface Salt Loading
Cracking Mechanism of Carbon Steel in Presence of H2S/CO2 and H2S Scavenger, a Theory Based on Electrochemistry, Raman, and Tensile Testing
Directional Sensitization Responses in 5XXX Series Aluminum Alloy Microstructures
Elucidating the Loading Rate Dependence of Hydrogen Environment-assisted Cracking Behavior in Ti, Fe, Al, and Ni-based Structural Alloys
Hydrostatic Instability as the Underlying Mechanism of Hydrogen Embrittlement
Introductory Comments: Environmentally Assisted Cracking: Theory and Practice
Microstructure and Beta Phase Distribution Effects on Environmental Fracture Susceptibility in Al-Mg Alloys
Pit-to-Crack Transition in Stress Corrosion Cracking of Type 304 Stainless Steels Under Marine Exposure Conditions
The Relationship between Post-build Stress-relief Heat Treatment and the Hydrogen Embrittlement Susceptibility of Additively Manufactured IN625
The Role of SCC in Corrosion Fatigue Kinetics of AA5456-H116
Understanding Pitting Corrosion in a High-performance Aluminum Alloy by 4D X-ray Microtomography

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