Phase equilibria in the U-Si system from first-principles calculations

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Phase equilibria in the U-Si system from first-principles calculations. / Noordhoek, Mark J.; Besmann, Theodore M.; Andersson, David et al.
In: Journal of Nuclear Materials, Vol. 479, 31.10.2016, p. 216-223.

Research output: Contribution to journalArticlepeer-review

HarvardHarvard

Noordhoek, MJ, Besmann, TM, Andersson, D, Middleburgh, SC & Chernatynskiy, A 2016, 'Phase equilibria in the U-Si system from first-principles calculations', Journal of Nuclear Materials, vol. 479, pp. 216-223. https://doi.org/10.1016/j.jnucmat.2016.07.006

APA

Noordhoek, M. J., Besmann, T. M., Andersson, D., Middleburgh, S. C., & Chernatynskiy, A. (2016). Phase equilibria in the U-Si system from first-principles calculations. Journal of Nuclear Materials, 479, 216-223. https://doi.org/10.1016/j.jnucmat.2016.07.006

CBE

Noordhoek MJ, Besmann TM, Andersson D, Middleburgh SC, Chernatynskiy A. 2016. Phase equilibria in the U-Si system from first-principles calculations. Journal of Nuclear Materials. 479:216-223. https://doi.org/10.1016/j.jnucmat.2016.07.006

MLA

Noordhoek, Mark J. et al. "Phase equilibria in the U-Si system from first-principles calculations". Journal of Nuclear Materials. 2016, 479. 216-223. https://doi.org/10.1016/j.jnucmat.2016.07.006

VancouverVancouver

Noordhoek MJ, Besmann TM, Andersson D, Middleburgh SC, Chernatynskiy A. Phase equilibria in the U-Si system from first-principles calculations. Journal of Nuclear Materials. 2016 Oct 31;479:216-223. Epub 2016 Jul 8. doi: 10.1016/j.jnucmat.2016.07.006

Author

Noordhoek, Mark J. ; Besmann, Theodore M. ; Andersson, David et al. / Phase equilibria in the U-Si system from first-principles calculations. In: Journal of Nuclear Materials. 2016 ; Vol. 479. pp. 216-223.

RIS

TY - JOUR

T1 - Phase equilibria in the U-Si system from first-principles calculations

AU - Noordhoek, Mark J.

AU - Besmann, Theodore M.

AU - Andersson, David

AU - Middleburgh, Simon C.

AU - Chernatynskiy, Aleksandr

PY - 2016/10/31

Y1 - 2016/10/31

N2 - Density functional theory calculations have been used with spin-orbit coupling and on-site Coulomb correction (GGA + U) methods to investigate the U-Si system. Structural prediction methods were employed to identify alternate stable structures. Convex hulls of the U-Si system were constructed for each of the methods to highlight the competing energetics of various phases. For GGA calculations, new structures are predicted to be dynamically stable, but these have not been experimentally observed. When the GGA + U (U-eff > 1.3 eV) method is considered, the experimentally observed structures are predicted to be energetically preferred. Phonon calculations were used to investigate the energy predictions and showed that the use of the GGA + U method removes the significant imaginary frequencies observed for U3Si2 when the correction is not considered. Total and partial electron density of states calculations were also performed to understand the role of GGA + U methods and orbitals on the bonding and stability of U-Si compounds. (C) 2016 Elsevier B.V. All rights reserved.

AB - Density functional theory calculations have been used with spin-orbit coupling and on-site Coulomb correction (GGA + U) methods to investigate the U-Si system. Structural prediction methods were employed to identify alternate stable structures. Convex hulls of the U-Si system were constructed for each of the methods to highlight the competing energetics of various phases. For GGA calculations, new structures are predicted to be dynamically stable, but these have not been experimentally observed. When the GGA + U (U-eff > 1.3 eV) method is considered, the experimentally observed structures are predicted to be energetically preferred. Phonon calculations were used to investigate the energy predictions and showed that the use of the GGA + U method removes the significant imaginary frequencies observed for U3Si2 when the correction is not considered. Total and partial electron density of states calculations were also performed to understand the role of GGA + U methods and orbitals on the bonding and stability of U-Si compounds. (C) 2016 Elsevier B.V. All rights reserved.

U2 - 10.1016/j.jnucmat.2016.07.006

DO - 10.1016/j.jnucmat.2016.07.006

M3 - Erthygl

VL - 479

SP - 216

EP - 223

JO - Journal of Nuclear Materials

JF - Journal of Nuclear Materials

SN - 0022-3115

ER -