|About this Abstract
||2016 TMS Annual Meeting & Exhibition
||Mechanical Behavior at the Nanoscale III
||W-6: Computational Evaluation of Adhesion and Mechanical Properties of Nanolayered Diffusion Barrier Coating for Nuclear Applications
||Zhi-Gang Mei, Abdellatif Yacout, Sumit Bhattacharya, Walid Mohamed, Mike Pellin, Hee Roh
|On-Site Speaker (Planned)
ZrN has recently been proposed as a diffusion barrier for U-Mo dispersion fuels for high power research reactor applications. PVD and ALD have been utilized to deposit nano-scale coatings on U-Mo particles. However, the cracking and peeling of the deposited coating layer from fuel particles poses a significant concern over its mechanical stability and its long-term effectiveness as diffusion barriers under irradiation. In this work, we proposed a computational approach to evaluate adhesion and mechanical properties of several prospective diffusion barrier materials using a combination of first-principles calculations and fracture mechanics. We predicted the atomic structure, bonding, and ideal work of adhesion of the interface formed between the diffusion barriers and γ-U. The predicted elastic properties and ideal work of adhesion were used to evaluate the interracial fracture toughness along different orientations. This work provides a useful guidance for selecting mechanically stable diffusion barriers and thermodynamically favorable synthesis conditions.
||Planned: A print-only volume