Calculation of Materials Property
PANDAT combines the automatic thermodynamic calculation engine (PanEngine),
the data assessment/optimization module (PanOptimizer) and the kinetic
simulation module (PanPrecipitation) with the user-friendly graphical user
interface (PanGUI). All types of calculations such as point, line, section,
liquidus projection, solidification simulation and kinetic simulation, can
be accomplished with a few operations. Upon the completion of each
simulation, one or more tables with related properties and one graph are
created by default. In addition to the default tables, variety of
properties, such as phase amount, activity, Gibbs energy, enthalpy, entropy,
heat capacity, molar volume, density, surface tension, viscosity, and
diffusivity, can be retrieved through ＾Edit Table￣. Accordingly, a variety
of property diagrams can be generated based on the customized tables, which
offers users a good flexibility for different applications. A few examples
are given below.
I. Thermodynamic Property
Pandat calculates thermodynamic properties along a line or a section,
such as phase fraction, activity and Gibbs energy functions. In addition,
Pandat automatically adds legend into a graph.
Figure 1. Calculated activities of Liquid, B2 and FCC_A1
phases
as a function of mole fraction of Ni in Ni-Al at 1700K.
Figure 2. Calculated Gibbs energies of Liquid, B2 and
FCC_A1 phases
as a function of mole fraction of Ni in Ni-Al at 1700K..
Figure 3. Calculated phase fraction as a function of
temperature for IN718 Ni-superalloy
compared with the experimental data.
Figure 4. The predicted phase transformation temperatures
of Rene 6 Ni-superalloy
compared with the experimental data.
II. Thermo-physical Property
Figure 5. Calculated density of alloy Al-7075-T6 as a
function of temperature
compared with the experimental data.
Figure 6. Calculated molar volume of BCC_A2 phase in
binary Nb-Ti system
compared with the experimental data.
Figure 7. Calculated surface tension of liquid phase in
binary Al-Cu system.
Figure 8. The calculated viscosity of liquid alloy in
binary Sn-X systems and ternary Sn-Sb-Bi system.
III. Kinetic
Property
Figure 9. Calculated inter-diffusivity vs. composition at
different temperatures
for the binary Ni-Al system. Symbols in the figure denote the experimental
data.
Figure 10. The calculated self-diffusivity vs. 1/T
compared with the experimental data.