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Meeting 2024 TMS Annual Meeting & Exhibition
Symposium Thermodynamics and Kinetics of Alloys II
Presentation Title First-principles-based Thermodynamic Database the Cr-Zr-X System Towards Design of Layered Accident Tolerant Nuclear Fuels
Author(s) Theresa Davey, Ying Chen
On-Site Speaker (Planned) Theresa Davey
Abstract Scope To improve the safety and lifetime of boiling water-type nuclear fission reactors, new accident tolerant fuels are under development where a Cr-alloy coating is applied to the conventional Zr-alloy nuclear fuel cladding. At the current stage of experimental development, pure Cr is applied to the surface of the Zr-alloy, but this work aims to determine potential alloying elements that can improve the properties of the alloys, ensure good adhesion of the Cr-based coating to the Zr-alloy, and to suppress formation of undesirable brittle intermetallic phases forming between the layers. First-principles calculations were used to investigate each of the layers in this fuel cladding system under various doping conditions with light elements, all 3d and selected 4d and 5d transition metals, and some other elements of interest. This data was used to build a Cr-Zr-X thermodynamic database that can be used for preliminary design of this layered nuclear fuel.
Proceedings Inclusion? Planned:
Keywords Nuclear Materials, Modeling and Simulation,

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

A Molar Volume Database for Co-base Superalloys
DFT Calculation of Thermal Expansion within Debye-Grüneisen Framework Made Simple and Accurate
Dynamics of Strain-energy-driven Grain Growth
Effect of Gibbs Free Energies of Terminal Alloys on the Diffusion Paths and Diffusion Depths in Couples Assembled with γ-Phase Fe-Ni-Cu Alloys at 1000 ⁰C
Efficient Ab Initio Estimation of the High-temperature Liquidus Curve
Feasibility Map: A CALPHAD-Based Tool to Design Nonlinear Composition Pathway for Desired Properties of Materials Processed by Advanced Manufacturing
First-principles-based Thermodynamic Database the Cr-Zr-X System Towards Design of Layered Accident Tolerant Nuclear Fuels
Grain Size Effects on Interdiffusion in Multicomponent Alloys
Interdiffusion Study in β - (Ni,Pt)Al Bond Coat System at 1100 °C
Mo Diffusion in FCC and Rhombohedral Phases in FeNiMoW Using Atomistic Calculations
Modeling Phase Selection and Extended Solubility in Rapid Solidified Alloys
Multi-Objective Design of a 7xxx High Strength Aluminum Plate Alloy
Parametrizing Phase Field Models for Microstructure Evolution: AMMBER, the AI-enabled Microstructure Model BuildER
Phase Selection Rules of Multi Principal Element Alloys
Prediction of the FCC Formation Region of the Co-Cr-Fe-Ni-Ti High-Entropy Alloys by the CALPHAD Method and Study on Microstructure and Mechanical Properties
Preparation of Fe-Si Alloy by Molten Salt Electrolysis of Fe2SiO4 Simulating Copper Slag
Temperature-dynamic Phase-field Modeling of Hot Isostatic Pressing for Joining Dissimilar Metals
The CHiMaD Thermodynamic Database for Co-based Superalloys
The Diffusion Behaviours and Kinetic Descriptions of Mg-based Systems
Unlocking The Mysteries of Third and Fourth Element Effects in FeCrAl(Mo) Alloys

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