ON TEMPERATURE DEPENDENCE OF INTERATOMIC POTENTIAL FOR MOLECULAR DYNAMICS SIMULATION OF URANIUM DIOXIDE PROPERTIES
Yu. S. Nagornov, R. Yu. Makhmud-Akhunov, B. М. Kostishko, V. N. Golovanov, V. V. Svetukhin, А. V. Kats
VANT. Ser.: Mat. Mod. Fiz. Proc 2010. Вып.4. С. 27-34.
The new approach to choose the interatomic interaction potential for simulation of thermal properties change of stoichiometric uranium dioxide using molecular dynamics method has been applied. According to Ehrenfest theorem and time averaged interaction potential, the potential parameters have been chosen as slowly varying temperature dependencies. The calculated values of constant grid, enthalpy and heat capacities for constant volume and pressure agree with test data within small limits for a wide range of temperatures from 250 tolb 3,150 K, which is confirmed by perspectiveness of the given approach.Keywords: molecular dynamics, uranium dioxide, simulation, potential.
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