Modeling Superionic Behavior of Plutonium Dioxide
| Autor: | Günay S.D., Akgenç B., Taşseven Ç. |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2016 |
| Předmět: | |
| Zdroj: | High Temperature Materials and Processes, Vol 35, Iss 10, Pp 999-1004 (2016) |
| Druh dokumentu: | article |
| ISSN: | 0334-6455 2191-0324 |
| DOI: | 10.1515/htmp-2015-0133 |
| Popis: | The Bredig transition to the superionic phase indicated with the λ$$\lambda $$-peak in Cp$${C_p}$$ was highly expected for plutonium dioxide (PuO2$${\rm{Pu}}{{\rm{O}}_2}$$) as other actinide dioxides. However, least-square fit and local smoothing techniques applied to the experimental enthalpy data of PuO2 in 1980s could not detect a λ$$\lambda $$-peak in specific heat that might be due to too scattered and insufficient experimental data. Therefore, this issue has not been yet put beyond the doubts. In the current article, a superionic model of PuO2$${\rm{Pu}}{{\rm{O}}_2}$$ is developed with partially ionic model of a rigid ion potential. Thermophysical properties were calculated in constant pressure–temperature ensemble using molecular dynamics simulation. The Bredig transition with vicinity of a λ$$\lambda $$-peak in specific heat was successfully observed for the model system at about 2,100 K. Moreover, the experimental enthalpy change was well reproduced before and after the estimated transition temperature. |
| Databáze: | Directory of Open Access Journals |
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