The atomistic simulation of pressure-induced phase transition in uranium mononitride

30th International Conference on Interaction of Intense Energy Fluxes with Matter

Tseplyaev, V.I.^1,2 ; Starikov, S.V.^1,2

Joint Institute for High Temperatures, Russian Academy of Sciences, Izhorskaya 13, Moscow

125412, Russia^1

Moscow Institute of Physics and Technology, Institutskiy Pereulok 9, Dolgoprudny, Moscow Region

141700, Russia^2

关键词: Atomistic simulations;    Cubic structure;    Energy calculation;    High pressure;    Isotropic stress;    Low pressures;    Pressure-induced phase transition;    Structure change;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/653/1/012092/pdf
DOI  :  10.1088/1742-6596/653/1/012092

来源: IOP

【 摘 要 】

Phase transition in uranium mononitride (UN) at high pressure has been studied using molecular dynamics. At low pressure, UN has the cubic structure like NaCl (with the space group Fm3m). The research based on Gibbs energy calculation shows that cubic UN turns into rhombohedral face-centered structure (with the space group R3m) at pressure about 32 GPa. It is shown that parameters of R3m-structure change at increasing of the pressure. At various pressures, the parameters of structures with isotropic stress tensor are different.