Atomistic simulation of a superionic transition in fluorite type structures UO2, UN2, TiH2

MA Korneva and SV Starikov, XXXI INTERNATIONAL CONFERENCE ON EQUATIONS OF STATE FOR MATTER (ELBRUS 2016), 774, 012037 (2016).

DOI: 10.1088/1742-6596/774/1/012037

The results of the atomistic simulation of a superionic transition and melting of stoichiometric UN2, UO2 and TiH2 have been presented. Simulation shows that superionic transitions of UO2 and TiH2 take place at temperature below melting temperature, while UN2 did not show such feature. This difference in properties of studied structures is caused by various gap between formation energies of Frenkel pair defects for sublattices. The possibility of describing the superionic transition within the theory of second-order phase transitions has been discussed, the conditions of the existence of superionic transition have been discussed.

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