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Modelling the impact of configurational entropy on the stability of amorphous SiO2

Allbwn ymchwil: Cyfraniad at gyfnodolyn › Erthygl › adolygiad gan gymheiriaid

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Modelling the impact of configurational entropy on the stability of amorphous SiO2. / Owen, Megan; Rushton, Michael; Cooper, Michael William et al.
Yn: Scripta Materialia, Cyfrol 233, 115507, 01.08.2023.

Allbwn ymchwil: Cyfraniad at gyfnodolyn › Erthygl › adolygiad gan gymheiriaid

HarvardHarvard

Owen, M, Rushton, M, Cooper, MW, Ghardi, M, Claisse, A, Lee, B & Middleburgh, S 2023, 'Modelling the impact of configurational entropy on the stability of amorphous SiO2', Scripta Materialia, cyfrol. 233, 115507. https://doi.org/10.1016/j.scriptamat.2023.115507

APA

Owen, M., Rushton, M., Cooper, M. W., Ghardi, M., Claisse, A., Lee, B., & Middleburgh, S. (2023). Modelling the impact of configurational entropy on the stability of amorphous SiO2. Scripta Materialia, 233, Erthygl 115507. https://doi.org/10.1016/j.scriptamat.2023.115507

CBE

Owen M, Rushton M, Cooper MW, Ghardi M, Claisse A, Lee B, Middleburgh S. 2023. Modelling the impact of configurational entropy on the stability of amorphous SiO2. Scripta Materialia. 233:Article 115507. https://doi.org/10.1016/j.scriptamat.2023.115507

MLA

Owen, Megan et al. "Modelling the impact of configurational entropy on the stability of amorphous SiO2". Scripta Materialia. 2023. 233. https://doi.org/10.1016/j.scriptamat.2023.115507

VancouverVancouver

Owen M, Rushton M, Cooper MW, Ghardi M, Claisse A, Lee B et al. Modelling the impact of configurational entropy on the stability of amorphous SiO2. Scripta Materialia. 2023 Awst 1;233:115507. Epub 2023 Mai 4. doi: 10.1016/j.scriptamat.2023.115507

Author

Owen, Megan ; Rushton, Michael ; Cooper, Michael William et al. / Modelling the impact of configurational entropy on the stability of amorphous SiO2. Yn: Scripta Materialia. 2023 ; Cyfrol 233.

RIS

TY - JOUR

T1 - Modelling the impact of configurational entropy on the stability of amorphous SiO2

AU - Owen, Megan

AU - Rushton, Michael

AU - Cooper, Michael William

AU - Ghardi, Mehdi

AU - Claisse, Antoine

AU - Lee, Bill

AU - Middleburgh, Simon

PY - 2023/8/1

Y1 - 2023/8/1

N2 - Configurational entropy has been computed to assess its impact on stabilizing the amorphous structure of SiO2. Using a range of atomic scale modelling methods, the structure of crystalline and amorphous SiO2 has been assessed and the configurational entropy associated with the structures observed at varying temperatures has allowed computation of the associated Shannon entropy. Combined with the enthalpy terms generated from density functional theory, a robust method for assessing the stability of crystalline and amorphous structures has been presented that can be used in future work assessing the role of dopants, glass forming additions and radiation damage. Future work will include the vibrational entropy term, to capture the full entropic contribution to amorphisation.

AB - Configurational entropy has been computed to assess its impact on stabilizing the amorphous structure of SiO2. Using a range of atomic scale modelling methods, the structure of crystalline and amorphous SiO2 has been assessed and the configurational entropy associated with the structures observed at varying temperatures has allowed computation of the associated Shannon entropy. Combined with the enthalpy terms generated from density functional theory, a robust method for assessing the stability of crystalline and amorphous structures has been presented that can be used in future work assessing the role of dopants, glass forming additions and radiation damage. Future work will include the vibrational entropy term, to capture the full entropic contribution to amorphisation.

U2 - 10.1016/j.scriptamat.2023.115507

DO - 10.1016/j.scriptamat.2023.115507

M3 - Article

VL - 233

JO - Scripta Materialia

JF - Scripta Materialia

SN - 1359-6462

M1 - 115507

ER -