skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Nanoindentation of ZrO 2 and ZrO 2 /Zr systems by molecular dynamics simulation

Authors:
; ; ; ;
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1398308
Grant/Contract Number:
NEUP 12-4728
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
Journal of Nuclear Materials
Additional Journal Information:
Journal Volume: 486; Journal Issue: C; Related Information: CHORUS Timestamp: 2017-10-06 15:28:39; Journal ID: ISSN 0022-3115
Publisher:
Elsevier
Country of Publication:
Netherlands
Language:
English

Citation Formats

Lu, Zizhe, Chernatynskiy, Aleksandr, Noordhoek, Mark J., Sinnott, Susan B., and Phillpot, Simon R.. Nanoindentation of ZrO 2 and ZrO 2 /Zr systems by molecular dynamics simulation. Netherlands: N. p., 2017. Web. doi:10.1016/j.jnucmat.2017.01.022.
Lu, Zizhe, Chernatynskiy, Aleksandr, Noordhoek, Mark J., Sinnott, Susan B., & Phillpot, Simon R.. Nanoindentation of ZrO 2 and ZrO 2 /Zr systems by molecular dynamics simulation. Netherlands. doi:10.1016/j.jnucmat.2017.01.022.
Lu, Zizhe, Chernatynskiy, Aleksandr, Noordhoek, Mark J., Sinnott, Susan B., and Phillpot, Simon R.. Sat . "Nanoindentation of ZrO 2 and ZrO 2 /Zr systems by molecular dynamics simulation". Netherlands. doi:10.1016/j.jnucmat.2017.01.022.
@article{osti_1398308,
title = {Nanoindentation of ZrO 2 and ZrO 2 /Zr systems by molecular dynamics simulation},
author = {Lu, Zizhe and Chernatynskiy, Aleksandr and Noordhoek, Mark J. and Sinnott, Susan B. and Phillpot, Simon R.},
abstractNote = {},
doi = {10.1016/j.jnucmat.2017.01.022},
journal = {Journal of Nuclear Materials},
number = C,
volume = 486,
place = {Netherlands},
year = {Sat Apr 01 00:00:00 EDT 2017},
month = {Sat Apr 01 00:00:00 EDT 2017}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record at 10.1016/j.jnucmat.2017.01.022

Citation Metrics:
Cited by: 1work
Citation information provided by
Web of Science

Save / Share:
  • CaO, MgO, and Y{sub 2}O{sub 3} doped zirconia samples were nitrided at temperature between 1400 and 2000{degrees} in a graphite heated resistance furnace in a nitrogen atmosphere. Depending on the content of nitrogen and aliovalent oxides, different types of ordered ({beta} type) and disordered (tetragonal, cubic) phases were observed. Nitridation of pure ZrO{sub 2} results in the formation of the {beta}{double_prime} phase. With increasing content of the aliovalent oxides, other {beta} type phases ({beta}{prime}, {beta}) are detectable. The stability fields of the individual {beta} type phases are determined by the ratio of V{sub N}/V{sub total} and by the kind ofmore » dopant oxide. In the system Y-Zr-O-N, the transition tetragonal-cubic was observed for higher Y{sub 2}O{sub 3} concentrations. In this case, the {open_quotes}effective{close_quotes} total concentration of vacancies is the dominant factor which controls the transition.« less
  • Ab initio molecular dynamics simulations of low-energy recoil events in ThO 2 , CeO 2 , and ZrO 2 have been carried out to determine the threshold displacement energies, resulting defect configurations, dynamics of defect generation, and role of charge transfer during the process. The results reveal that, in most cases, these fluorite structure oxides exhibit a similar response to low-energy recoils. A variety of different defect configurations are created, consisting mainly of vacancies and interstitials. Charge transfer occurs during the dynamic displacement process. Local charge redistribution leads to cation and O vacancies being negatively and positively charged, respectively. Likewise,more » due to charge redistribution, the cation and O interstitials are less positively and negatively charged, respectively, than the ions on lattice sites in perfect MO 2 .« less
  • The authors investigate the phase composition of samples of the following ternary systems: ZrO/sub 2/-Sc/sub 2/O/sub 3/-Fe/sub 2/O/sub 3/, ZrO/sub 2/-Sc/sub 2/O/sub 3/-Cr/sub 2/O/sub 3/, and ZrO/sub 2/-TiO/sub 2/-Y/sub 2/O/sub 3/. The oxides Fe/sub 2/O/sub 3/ and Cr/sub 2/O/sub 3/ dissolve to an appreciable extent in solid solutions based on the cubic modification of ZrO/sub 2/. The solubility of TiO/sub 2/ is determined by the value of the mean radius of the cation in the fluorite-like solid solution. The solubility of Fe/sub 2/O/sub 3/ in monoclinic ZrO/sub 2/ is very insignificant.
  • Here, we perform molecular dynamics simulation on cubic ZrO 2 and yttria-stabilized zirconia (YSZ) to elucidate defect cluster formation resulting from radiation damage, and evaluate the impact of Y-dopants. Interstitial clusters composed of split-interstitial building blocks, i.e., Zr-Zr or Y-Zr are formed. Moreover, oxygen vacancies control cation defect migration; in their presence, Zr interstitials aggregate to form split-interstitials whereas in their absence Zr interstitials remain immobile, as isolated single-interstitials. Y-doping prevents interstitial cluster formation due to sequestration of oxygen vacancies.