Tutorials Manual

Chapter 4: Materials Problems
Tutorials Manual
The constant reactor temperature (1440 C), pressure (2.368E-3 atm), volume, and
internal surface area are input on the Reactor Physical Property tab of the (C1_) PSR
panel. In this sample problem, no estimated gas mole fractions are input on the Initial
Gas Fraction sub-tab of the Species-specific tab of the (C1_) PSR panel. This is not a
restart problem, so the absence of a solution estimate for the gas-phase species
causes the equilibrium composition to be calculated at 1713 K and used as a starting
point for the iterations. However, solution estimates for the surface site concentrations
and bulk phase activities are input on the corresponding sub-tabs of the Speciesspecific
tab of the (C1_) PSR panel. The Bulk-phase-specific Data tab of the
(C1_) PSR panel does not have input values because this is a deposition rather than
an etching system.
The Output Control tab of the Output Control panel specifies that a threshold of 0.001
should be used for filtering A-factor sensitivities, while a threshold of 0.01 should be
used for ROP. These are the default values in determining what gets printed in the
output file and saved in the XML Solution File. The check box for indicating that
growth rate sensitivities should be calculated and saved is on this tab, as are similar
boxes to choose that sensitivities or ROP for all species should be calculated and
stored. These latter options should be used with care for large mechanisms, as they
can result in very large output and solution files. The Species Sensitivity and ROP tab
allows the user to specify that sensitivities should be calculated and saved for only
particular species, in this case HF, SiF 4 and NH 3 . Also on this table are choices for
printing ROP information for particular species in the output file. The Continuations
panel has input specifying four more simulations to be done with increasing SiF 4 /NH 3
ratios.
RD0411-C20-000-001 119 © 2007 Reaction Design