VAPOR PRESSURE SIMULATION METHOD FOR PRECURSOR

摘要

The present invention relates to a simulation method for a vapor pressure of a precursor to predict the vapor pressure of the precursor without an actual experiment for evaluating a performance of the precursor, by calculating the vapor pressure of the precursor with a molecular dynamics simulation scheme. The simulation method for the vapor pressure of the precursor according to the present invention includes: a model setting step of setting a precursor model by configuring a simulation cell; a structure optimization step of minimizing and optimizing internal energy of the precursor model; a simulation specimen preparation step of preparing a simulation specimen after a step of stabilizing volume of the optimized precursor model and a step of minimizing entire energy; and a vapor pressure calculation step of calculating the vapor pressure while changing the temperature within a range of the temperature required for a measurement by using the simulation specimen.