Molecular Dynamics Simulation for Uranium Hexafluoride

Salah M. El-Sheikh

doi:10.15866/ireche.v8i2.12978

Molecular Dynamics Simulation for Uranium Hexafluoride

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Abstract

The pressure induced phase transformation of solid UF6 was studied by applying the constant temperature constant pressure (T, P, N) molecular dynamics simulation technique on small clusters (108 and 256 molecules) to investigate its properties in its condensed phases, using an intermolecular potential model includes dispersion, coulomb, and induction terms. A numerical value of the melting temperature at high pressure as well as pressures at phase transitions was estimated. Our data show that phase I is monoclinic (partially disordered), phase II is monoclinic (ordered) and both has the same P1 symmetry.
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Keywords

Molecular Dynamics Simulations; UF6; Phase Transitions; High Pressure

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References

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