DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Radiation Tolerant Interfaces: Influence of Local Stoichiometry at the Misfit Dislocation on Radiation Damage Resistance of Metal/Oxide Interfaces

Abstract

The interaction of radiation with materials controls the performance, reliability, and safety of many structures in nuclear power systems. Revolutionary improvements in radiation damage resistance may be attainable if methods can be found to manipulate interface properties to give optimal interface stability and point defect recombination capability. To understand how variations in interface properties such as misfit dislocation density and local chemistry affect radiation‐induced defect absorption and recombination, a model system of metallic Cr x V 1− x (0 ≤ x ≤ 1) epitaxial films deposited on MgO(001) single crystal substrates has been explored. By controlling film composition, the lattice mismatch between the film and MgO is adjusted to vary the misfit dislocation density at the metal/oxide interface. The stability of these interfaces under various irradiation conditions is studied experimentally and theoretically. The results indicate that, unlike at metal/metal interfaces, the misfit dislocation density does not dominate radiation damage tolerance at metal/oxide interfaces. Rather, the stoichiometry and the location of the misfit dislocation extra half‐plane (in the metal or the oxide) drive radiation‐induced defect behavior. Together, these results demonstrate the sensitivity of defect recombination to interfacial chemistry and provide new avenues for engineering radiation‐tolerant nanomaterials for next‐generation nuclear power plants.

Authors:
ORCiD logo [1];  [2];  [1];  [3];  [1];  [3];  [4];  [3];  [2];  [2];  [2];  [5]
  1. Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab.
  2. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
  3. Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Physical and Computational Sciences Directorate
  4. Univ. of Tennessee, Knoxville, TN (United States). Dept. of Nuclear Engineering
  5. Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Energy and Environment Directorate
Publication Date:
Research Org.:
Los Alamos National Laboratory (LANL), Los Alamos, NM (United States); Energy Frontier Research Centers (EFRC) (United States). Center for Materials at Irradiation and Mechanical Extremes (CMIME)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Biological and Environmental Research (BER); USDOE National Nuclear Security Administration (NNSA)
Contributing Org.:
Univ. of Tennessee, Knoxville, TN (United States)
OSTI Identifier:
1369199
Alternate Identifier(s):
OSTI ID: 1401301
Report Number(s):
LA-UR-17-21394
Journal ID: ISSN 2196-7350
Grant/Contract Number:  
AC52-06NA25396; AC05-76RL01830
Resource Type:
Accepted Manuscript
Journal Name:
Advanced Materials Interfaces
Additional Journal Information:
Journal Volume: 4; Journal Issue: 14; Journal ID: ISSN 2196-7350
Publisher:
Wiley-VCH
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 73 NUCLEAR PHYSICS AND RADIATION PHYSICS; density functional theory; interfaces; misfit dislocations; radiation damage; RBS/channeling

Citation Formats

Shutthanandan, Vaithiyalingam, Choudhury, Samrat, Manandhar, Sandeep, Kaspar, Tiffany C., Wang, Chongmin, Devaraj, Arun, Wirth, Brian D., Thevuthasan, Suntharampilli, Hoagland, Richard G., Dholabhai, Pratik P., Uberuaga, Blas P., and Kurtz, Richard J. Radiation Tolerant Interfaces: Influence of Local Stoichiometry at the Misfit Dislocation on Radiation Damage Resistance of Metal/Oxide Interfaces. United States: N. p., 2017. Web. doi:10.1002/admi.201700037.
Shutthanandan, Vaithiyalingam, Choudhury, Samrat, Manandhar, Sandeep, Kaspar, Tiffany C., Wang, Chongmin, Devaraj, Arun, Wirth, Brian D., Thevuthasan, Suntharampilli, Hoagland, Richard G., Dholabhai, Pratik P., Uberuaga, Blas P., & Kurtz, Richard J. Radiation Tolerant Interfaces: Influence of Local Stoichiometry at the Misfit Dislocation on Radiation Damage Resistance of Metal/Oxide Interfaces. United States. https://doi.org/10.1002/admi.201700037
Shutthanandan, Vaithiyalingam, Choudhury, Samrat, Manandhar, Sandeep, Kaspar, Tiffany C., Wang, Chongmin, Devaraj, Arun, Wirth, Brian D., Thevuthasan, Suntharampilli, Hoagland, Richard G., Dholabhai, Pratik P., Uberuaga, Blas P., and Kurtz, Richard J. Mon . "Radiation Tolerant Interfaces: Influence of Local Stoichiometry at the Misfit Dislocation on Radiation Damage Resistance of Metal/Oxide Interfaces". United States. https://doi.org/10.1002/admi.201700037. https://www.osti.gov/servlets/purl/1369199.
@article{osti_1369199,
title = {Radiation Tolerant Interfaces: Influence of Local Stoichiometry at the Misfit Dislocation on Radiation Damage Resistance of Metal/Oxide Interfaces},
author = {Shutthanandan, Vaithiyalingam and Choudhury, Samrat and Manandhar, Sandeep and Kaspar, Tiffany C. and Wang, Chongmin and Devaraj, Arun and Wirth, Brian D. and Thevuthasan, Suntharampilli and Hoagland, Richard G. and Dholabhai, Pratik P. and Uberuaga, Blas P. and Kurtz, Richard J.},
abstractNote = {The interaction of radiation with materials controls the performance, reliability, and safety of many structures in nuclear power systems. Revolutionary improvements in radiation damage resistance may be attainable if methods can be found to manipulate interface properties to give optimal interface stability and point defect recombination capability. To understand how variations in interface properties such as misfit dislocation density and local chemistry affect radiation‐induced defect absorption and recombination, a model system of metallic Cr x V 1− x (0 ≤ x ≤ 1) epitaxial films deposited on MgO(001) single crystal substrates has been explored. By controlling film composition, the lattice mismatch between the film and MgO is adjusted to vary the misfit dislocation density at the metal/oxide interface. The stability of these interfaces under various irradiation conditions is studied experimentally and theoretically. The results indicate that, unlike at metal/metal interfaces, the misfit dislocation density does not dominate radiation damage tolerance at metal/oxide interfaces. Rather, the stoichiometry and the location of the misfit dislocation extra half‐plane (in the metal or the oxide) drive radiation‐induced defect behavior. Together, these results demonstrate the sensitivity of defect recombination to interfacial chemistry and provide new avenues for engineering radiation‐tolerant nanomaterials for next‐generation nuclear power plants.},
doi = {10.1002/admi.201700037},
journal = {Advanced Materials Interfaces},
number = 14,
volume = 4,
place = {United States},
year = {Mon Apr 24 00:00:00 EDT 2017},
month = {Mon Apr 24 00:00:00 EDT 2017}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 14 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Effect of grain boundary character on sink efficiency
journal, October 2012


Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Design of Radiation Tolerant Materials Via Interface Engineering
journal, September 2013

  • Han, Weizhong; Demkowicz, Michael J.; Mara, Nathan A.
  • Advanced Materials, Vol. 25, Issue 48
  • DOI: 10.1002/adma.201303400

Instability of irradiation induced defects in nanostructured materials
journal, May 1997

  • Rose, M.; Balogh, A. G.; Hahn, H.
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 127-128
  • DOI: 10.1016/S0168-583X(96)00863-4

The transport and fate of helium in martensitic steels at fusion relevant He/dpa ratios and dpa rates
journal, August 2007


Mechanism for recombination of radiation-induced point defects at interphase boundaries
journal, January 2012


Calculated grain size-dependent vacancy supersaturation and its effect on void formation
journal, April 1974


Projector augmented-wave method
journal, December 1994


Defect structure of epitaxial CrxV1−x thin films on MgO(001)
journal, January 2014


The ion beam materials analysis laboratory at the environmental molecular sciences laboratory
journal, January 1999

  • Thevuthasan, S.; Peden, C. H. F.; Engelhard, M. H.
  • Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 420, Issue 1-2
  • DOI: 10.1016/S0168-9002(98)00908-5

The use of the high voltage electron microscope to simulate fast neutron-induced void swelling in metals
journal, July 1971


MATERIALS SCIENCE: How Does Radiation Damage Materials?
journal, November 2007


Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


Computer Simulation of Displacement Cascades in Nanocrystalline Ni
journal, March 2002


Effects of irradiation on the microstructure and mechanical properties of nanostructured materials
journal, February 2005


The role of interface structure in controlling high helium concentrations
journal, June 2012

  • Demkowicz, M. J.; Misra, A.; Caro, A.
  • Current Opinion in Solid State and Materials Science, Vol. 16, Issue 3
  • DOI: 10.1016/j.cossms.2011.10.003

Temperature dependence of disorder accumulation and amorphization in Au-ion-irradiated 6 H Si C
journal, October 2004


A fast and robust algorithm for Bader decomposition of charge density
journal, June 2006


Accumulation and recovery of defects in ion-irradiated nanocrystalline gold
journal, September 2001


Interface Structure and Radiation Damage Resistance in Cu-Nb Multilayer Nanocomposites
journal, April 2008


Impact of irradiation on the microstructure of nanocrystalline materials
journal, August 2004


Direct observation of atomic disordering at the SrTiO3/Si interface due to oxygen diffusion
journal, March 2002

  • Shutthanandan, V.; Thevuthasan, S.; Liang, Y.
  • Applied Physics Letters, Vol. 80, Issue 10
  • DOI: 10.1063/1.1456261

Effects of implantation temperature on damage accumulation in Al-implanted 4H–SiC
journal, April 2004

  • Zhang, Y.; Weber, W. J.; Jiang, W.
  • Journal of Applied Physics, Vol. 95, Issue 8
  • DOI: 10.1063/1.1666974

Preferential damage at symmetrical tilt grain boundaries in bcc iron
journal, June 2001

  • Pérez-Pérez, F. Javier; Smith, Roger
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 180, Issue 1-4
  • DOI: 10.1016/S0168-583X(01)00439-6

Ab initiomolecular dynamics for liquid metals
journal, January 1993


Effect of grain size on void formation during high-energy electron irradiation of austenitic stainless steel
journal, January 1974

  • Singh, B. N.
  • The Philosophical Magazine: A Journal of Theoretical Experimental and Applied Physics, Vol. 29, Issue 1
  • DOI: 10.1080/14786437408213551

Direct Transformation of Vacancy Voids to Stacking Fault Tetrahedra
journal, September 2007


Massive Interfacial Reconstruction at Misfit Dislocations in Metal/Oxide Interfaces
journal, October 2014

  • Choudhury, Samrat; Morgan, Dane; Uberuaga, Blas Pedro
  • Scientific Reports, Vol. 4, Issue 1
  • DOI: 10.1038/srep06533

Production of Voids in Stainless Steel by High-Voltage Electrons
book, January 1973

  • Garner, F. A.; Thomas, L. E.
  • Effects of Radiation on Substructure and Mechanical Properties of Metals and Alloys
  • DOI: 10.1520/STP35456S

Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect
journal, February 2020


Works referencing / citing this record:

Influence of Chemistry and Misfit Dislocation Structure on Dopant Segregation at Complex Oxide Heterointerfaces
journal, September 2018

  • Dholabhai, Pratik P.; Martinez, Enrique; Uberuaga, Blas P.
  • Advanced Theory and Simulations, Vol. 2, Issue 1
  • DOI: 10.1002/adts.201800095

Beyond Coherent Oxide Heterostructures: Atomic‐Scale Structure of Misfit Dislocations
journal, June 2019

  • Dholabhai, Pratik P.; Uberuaga, Blas P.
  • Advanced Theory and Simulations, Vol. 2, Issue 9
  • DOI: 10.1002/adts.201900078

Semicoherent oxide heterointerfaces: Structure, properties, and implications
journal, October 2019

  • Uberuaga, Blas Pedro; Dholabhai, Pratik P.; Pilania, Ghanshyam
  • APL Materials, Vol. 7, Issue 10
  • DOI: 10.1063/1.5121027