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Atomic Scale Modeling of Point Defects in Zirconium Diboride

Research output: Contribution to journal › Article › peer-review

Standard Standard

Atomic Scale Modeling of Point Defects in Zirconium Diboride. / Middleburgh, Simon C.; Parfitt, David C.; Blair, Paul R. et al.
In: Journal of American Ceramic Society, Vol. 94, No. 7, 01.07.2011, p. 2225-2229.

Research output: Contribution to journal › Article › peer-review

HarvardHarvard

Middleburgh, SC, Parfitt, DC, Blair, PR & Grimes, RW 2011, 'Atomic Scale Modeling of Point Defects in Zirconium Diboride', Journal of American Ceramic Society, vol. 94, no. 7, pp. 2225-2229. https://doi.org/10.1111/j.1551-2916.2010.04360.x

APA

Middleburgh, S. C., Parfitt, D. C., Blair, P. R., & Grimes, R. W. (2011). Atomic Scale Modeling of Point Defects in Zirconium Diboride. Journal of American Ceramic Society, 94(7), 2225-2229. https://doi.org/10.1111/j.1551-2916.2010.04360.x

CBE

Middleburgh SC, Parfitt DC, Blair PR, Grimes RW. 2011. Atomic Scale Modeling of Point Defects in Zirconium Diboride. Journal of American Ceramic Society. 94(7):2225-2229. https://doi.org/10.1111/j.1551-2916.2010.04360.x

MLA

Middleburgh, Simon C. et al. "Atomic Scale Modeling of Point Defects in Zirconium Diboride". Journal of American Ceramic Society. 2011, 94(7). 2225-2229. https://doi.org/10.1111/j.1551-2916.2010.04360.x

VancouverVancouver

Middleburgh SC, Parfitt DC, Blair PR, Grimes RW. Atomic Scale Modeling of Point Defects in Zirconium Diboride. Journal of American Ceramic Society. 2011 Jul 1;94(7):2225-2229. doi: 10.1111/j.1551-2916.2010.04360.x

Author

Middleburgh, Simon C. ; Parfitt, David C. ; Blair, Paul R. et al. / Atomic Scale Modeling of Point Defects in Zirconium Diboride. In: Journal of American Ceramic Society. 2011 ; Vol. 94, No. 7. pp. 2225-2229.

RIS

TY - JOUR

T1 - Atomic Scale Modeling of Point Defects in Zirconium Diboride

AU - Middleburgh, Simon C.

AU - Parfitt, David C.

AU - Blair, Paul R.

AU - Grimes, Robin W.

PY - 2011/7/1

Y1 - 2011/7/1

N2 - Simulations using density functional theory were carried out to investigate the defect properties of zirconium diboride (ZrB(2)) and also the solution and diffusion of He and Li. Schottky and Frenkel intrinsic defect processes were all high energy as were mechanisms giving rise to nonstoichiometry; this has implications for high-temperature performance. Li and He species, formed by the transmutation of a (10)B, should therefore mostly be accommodated at the resulting vacant B sites or interstitial sites. Because Li is considerably more stable at the vacant B sites, He will be accommodated interstitially. Furthermore, He was found to diffuse as an interstitial species through the lattice with a low activation energy. This would be consistent with He being lost from the ZrB(2) but with Li being retained to a much greater extent.

AB - Simulations using density functional theory were carried out to investigate the defect properties of zirconium diboride (ZrB(2)) and also the solution and diffusion of He and Li. Schottky and Frenkel intrinsic defect processes were all high energy as were mechanisms giving rise to nonstoichiometry; this has implications for high-temperature performance. Li and He species, formed by the transmutation of a (10)B, should therefore mostly be accommodated at the resulting vacant B sites or interstitial sites. Because Li is considerably more stable at the vacant B sites, He will be accommodated interstitially. Furthermore, He was found to diffuse as an interstitial species through the lattice with a low activation energy. This would be consistent with He being lost from the ZrB(2) but with Li being retained to a much greater extent.

U2 - 10.1111/j.1551-2916.2010.04360.x

DO - 10.1111/j.1551-2916.2010.04360.x

M3 - Erthygl

VL - 94

SP - 2225

EP - 2229

JO - Journal of American Ceramic Society

JF - Journal of American Ceramic Society

SN - 0002-7820

IS - 7

ER -