Structural stability of titanate pyrochlores undergoing radiation damage

Pyrochlores are the candidate materials for the nuclear storage materials. We use molecular dynamics simulations to compare the properties of titanate pyrochlores Y2Ti2O7 and Gd2Ti2O7 undergoing energetic cascades. An extensive set of data corresponding to different conditions for the initiation of...

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Bibliographic Details
Published in:Computational materials science 2022-01, Vol.201, p.110889, Article 110889
Main Authors: Dholakia, Manan, Chandra, Sharat
Format: Article
Language:English
Subjects:
Connectivity topology
Displacement cascades
Gd2Ti2O7
Molecular dynamics
Radiation damage
Y2Ti2O7
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Summary:Pyrochlores are the candidate materials for the nuclear storage materials. We use molecular dynamics simulations to compare the properties of titanate pyrochlores Y2Ti2O7 and Gd2Ti2O7 undergoing energetic cascades. An extensive set of data corresponding to different conditions for the initiation of the cascades is generated to obtain good statistics. Study of temperature shows that the thermal conductivity during the cascade decreases more in Y2Ti2O7 than that in Gd2Ti2O7. Both the titanate pyrochlores are quite resistant to amorphization however Gd2Ti2O7 is seen to be more robust in resisting the damage during the whole span of the displacement cascade. [Display omitted]
ISSN:0927-0256
1879-0801
DOI:10.1016/j.commatsci.2021.110889