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Title: Adhesion of ZrN and Al 2O 3 coatings on U metal from first-principles

Abstract

To understand the role of alumina layer in the adhesion of ZrN coating on U-Mo surface using atomic layer deposition (ALD) technique, we investigate the interfaces of ZrN/U, Al 2O 3/U, and ZrN/Al 2O 3 using first-principles density-functional theory calculations. The preferred interfacial plane orientation relationships and terminations for all the interfaces are predicted. Calculations show that both lattice mismatch and interfacial bonding play crucial roles in determining the adhesion strength of ZrN and Al 2O 3 coatings on U metal surface. The strength of Al 2O 3/U and ZrN/Al 2O 3 interfaces are found to be substantially higher than that of ZrN/U interface. The strong interfacial adhesion of Al 2O 3/U and ZrN/Al 2O 3 interfaces is ascribed to the formation of ionic bonds at the interface, as compared to weak metallic bonds formed in ZrN/U interface. Furthermore, the formation of metal-oxygen ionic bonds at interface explains the role of alumina layer in the improved adhesion of ZrN coating on U-Mo surface.

Authors:
ORCiD logo [1];  [1];  [1]
  1. Argonne National Lab. (ANL), Argonne, IL (United States)
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1489777
Grant/Contract Number:  
AC02-06CH11357
Resource Type:
Accepted Manuscript
Journal Name:
Applied Surface Science
Additional Journal Information:
Journal Volume: 473; Journal Issue: C; Journal ID: ISSN 0169-4332
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; Adhesion; Interface; Density functional theory; Ceramic coating; Uranium metal

Citation Formats

Mei, Zhi -Gang, Bhattacharya, Sumit, and Yacout, Abdellatif M. Adhesion of ZrN and Al2O3 coatings on U metal from first-principles. United States: N. p., 2018. Web. doi:10.1016/j.apsusc.2018.12.111.
Mei, Zhi -Gang, Bhattacharya, Sumit, & Yacout, Abdellatif M. Adhesion of ZrN and Al2O3 coatings on U metal from first-principles. United States. doi:10.1016/j.apsusc.2018.12.111.
Mei, Zhi -Gang, Bhattacharya, Sumit, and Yacout, Abdellatif M. Thu . "Adhesion of ZrN and Al2O3 coatings on U metal from first-principles". United States. doi:10.1016/j.apsusc.2018.12.111. https://www.osti.gov/servlets/purl/1489777.
@article{osti_1489777,
title = {Adhesion of ZrN and Al2O3 coatings on U metal from first-principles},
author = {Mei, Zhi -Gang and Bhattacharya, Sumit and Yacout, Abdellatif M.},
abstractNote = {To understand the role of alumina layer in the adhesion of ZrN coating on U-Mo surface using atomic layer deposition (ALD) technique, we investigate the interfaces of ZrN/U, Al2O3/U, and ZrN/Al2O3 using first-principles density-functional theory calculations. The preferred interfacial plane orientation relationships and terminations for all the interfaces are predicted. Calculations show that both lattice mismatch and interfacial bonding play crucial roles in determining the adhesion strength of ZrN and Al2O3 coatings on U metal surface. The strength of Al2O3/U and ZrN/Al2O3 interfaces are found to be substantially higher than that of ZrN/U interface. The strong interfacial adhesion of Al2O3/U and ZrN/Al2O3 interfaces is ascribed to the formation of ionic bonds at the interface, as compared to weak metallic bonds formed in ZrN/U interface. Furthermore, the formation of metal-oxygen ionic bonds at interface explains the role of alumina layer in the improved adhesion of ZrN coating on U-Mo surface.},
doi = {10.1016/j.apsusc.2018.12.111},
journal = {Applied Surface Science},
number = C,
volume = 473,
place = {United States},
year = {2018},
month = {12}
}

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