Joint Russian and Bulgarian Academies of Sciences Database of IIntermolecular Potentials and Diffusion Coefficients for Components of the CVD Processes in Microelectronics

The goal of the database (DB) EPIDIF-JRB is to promote the modeling of gas-phase transport processes in CVD technologies in microelectronics.The transport properties (molecular diffusion coefficients, viscosity, and thermal conductivity) of pure gases and gas mixtures in the temperature range 250 to 2000 K and at a pressure <0.1 MPa are calculated using (1) the Chapman– Enskog method in binary collision approximation and (2) the three-parameter Lennard–Jones (m–6) iIntermolecular potentials (IP) with 8 < m < 100 for iInteractions of atoms and quasi-spherical molecules, and (3) the four-parameter m–6–3 Stockmayer IP for dipole molecules.In addition to the IP parameters aii, ajj , and aij , the DB also supplies their variance–covariance matrix.For heavy globular molecules [such as CF4 , SiH4 , Si(CH3)4 , and WF6], the influence of the vibrational excitation on their effective size is considered.In this case, the isotropic Lennard–Jones (m–6) IP with temperature-dependent parameters was defined.At present, the DB EPIDIF-JRB contains 40 species of importance to Si gas-phase epitaxy processes and IP parameters for 820 pair iInteractions.It can be used to calculate the viscosity of pure gases and gas mixtures with any k components (k < 11), and their binary diffusion coefficients, and to estimate their uncertainty as well.