Pandat Table Format Syntax

Table 1 lists the special words and formats used in Pandat™ table columns.

**Table 1:** Table Format Syntax (commonly used properties)
Syntax	Meaning	Note and Example
T	Temperature	Temperature can be in Celsius, Kelvin, or Fahrenheit. The unit can be changed/selected in the row below symbol T and the values updated instantly
phase_name	Names of phases that are in equilibrium	Liquid+Fcc means two phases are in equilibrium, one is Liquid and the other is Fcc
#phases	Number of phases in equilibrium
f(@) fw(@)	Molar fraction(s) and weight fraction(s) of a phase or phases	f(@Fcc): molar fraction of Fcc phase f(@*): molar fraction of every phase in equilibrium
x() w()	Nominal composition of an alloy in molar fraction or weigh fraction	Fraction can be easily converted to percentage by selecting % from the unit row in the table
x(@) w(@)	Composition of a phase or every phase in equilibrium in molar fraction or weight fraction	w(@Liquid):composition of the Liquid phase in weight fraction w(@*):composition of every phase in equilibrium in weight fraction
y(@)	Site fraction of species in every sublattice for a specified phase or for every phase in equilibrium. If a phase has only one sublattice, it lists the composition of the phase; if a phase has two or more sublattices, it lists the site fraction of every component in every sublattice. If a component does not occupy a certain sublattice, the site fraction of this component will not be listed in that sublattice	y(AL@):site fraction of AL in every sublattice of every phase y(@Beta):site fraction of every component in every sublattice in Beta phase y(@):site fraction of every component in every sublattice in every phase in equilibrium
G, H, S, Cp	Gibbs energy, enthalpy, entropy and heat capacity of the system in the equilibrium state. The equilibrium state may include one phase or a mixture of phases	The listed Gibbs energy, enthalpy, and entropy are the properties of one mole atoms refer to the default reference state defined in the database. If the Gibbs energies of pure components are from SGTE substance database, the default reference state is GHS298
G(:ref_ph[]) H(:ref_ph[]) S(:ref_ph[*])	Gibbs energy, enthalpy and entropy of the system per mole of atoms referring to the given reference state.	G(:Fcc[*]) is the Gibbs energy of the system per mole of atoms referring to FCC of every element. H(:Fcc[Al], Hcp[Mg]) is the enthalpy per mole of atoms referring to Fcc Al and Hcp Mg.
mu(*)	Chemical potential of a specified component or every component when the system reach equilibrium	mu(Al) is chemical potential of Al in the equilibrium system referring to the default reference state
mu(:ref_ph[])	Chemical potential of a specified component or every component when the system reach equilibrium referring to the given reference state	mu(Al:Fcc[Al]) is chemical potential of Al in the equilibrium system referring to the Fcc Al
a(*)	activity of a specified component or every component when the system reach equilibrium	a(Al) is the activity of Al in the equilibrium system referring to the default reference state
a(:ref_ph[]) r(:ref_ph[])	activity or activity coefficient of a specified component or every component when the system reach equilibrium referring to the given reference state	a(Al:Fcc[Al]) is the activity of Al in the equilibrium system referring to the Fcc Al
fs, fl	Fraction of solid (accumulated) and liquid during solidification
H_tot	Total enthalpy of the system per mole of atoms. During the solidification process, H_tot is listed at each temperature. It is the total enthalpy of one mole atoms of the system at that temperature. It refers to the default reference state defined in the database	For example, at 500°C there listed two phases: Liquid+Fcc, the fraction of Liquid is 0.9 and that of Fcc is 0.1, then H_tot is the enthalpy of 0.9 mole of Liquid plus the enthalpy of 0.1 mole of Fcc at 500°C.
Q	Heat evolved during solidification from the beginning temperature to the current temperature	The beginning temperature can be set as a temperature above the liquidus if the user chooses to do so. The default setting for solidification starts at liquidus temperature
H_Latent	Latent heat. It is the heat released due to phase transformation only. During solidification, a small amount of liquid transformed to solid at each small temperature decrease. Latent heat listed at a certain temperature is accumulated from the beginning of solidification to the current temperature	For example, when temperature decreases from T1 to T2, a small fraction of liquid, dfL, transformed to solid, the latent heat of this small step is dfL*[H_Liquid (T2) – H_Solid (T2)]. In other words, the heat released of the Liquid due to the temperature decrease from T1 to T2 is not included in Latent heat
P	External pressure	Unit can be changed in the second row of the table, and P values updated instantly
P(*)	Partial pressure of species	P(O2) is the partial pressure of O2
P(@gas)	The pressure of gas phase when the system reaches equilibrium
G(@) H(@) S(@) Cp(@)	Gibbs energy, enthalpy, entropy and heat capacity of a specified phase or every phase involved in the calculation	The listed value is for per mole of atoms. The reference state is the default reference state defined in the database
G(@:ref_ph[]) H(@:ref_ph[]) S(@:ref_ph[]) Cp(@:ref_ph[])	Gibbs energy, enthalpy, entropy and heat capacity of a specified phase or every phase involved in the calculation referring to the given reference state	The listed value is for per mole of atoms. If the calculation (line calculation) is for the system, these properties for a phase are listed only in the range where the phase is stable; if the calculation is for individual phase, then these properties are listed in the entire range
H(@:ref_ph) S(@:ref_ph)	Partial molar enthalpy and entropy of a component in a phase with a given reference phase	If reference phase is not given, the default reference state in database is used
G_id(@) H_id(@) S_id(@*)	Gibbs energy, enthalpy and entropy due to ideal mixing for the given phase	S_id(@Fcc) is the entropy of the Fcc phase per mole of atoms due to ideal mixing.
G_ex(@) H_ex(@) S_ex(@*)	Excess Gibbs energy, enthalpy and entropy other than ideal mixing part for the given phase	G_ex(@Fcc) is the excess Gibbs energy of the FCC phase per mole of atoms.
G_Mag(@) H_Mag(@) S_Mag(@*)	Magnetic contribution part on the Gibbs energy, enthalpy and entropy for the given phase	G_Mag(@Bcc) is the magnetic contribution on the Gibbs energy of the BCC phase per mole of atoms.
mu(@)	Chemical potential of component(s) in a specified phase or in every phase involved in the calculation	mu(Al@Fcc) is chemical potential of Al in Fcc phase. If the calculation (line calculation) is for the system, these properties for a phase are listed only in the range where the phase is stable; if the calculation is for individual phase, then these properties are listed in the entire range
mu(@:ref_ph[*])	Chemical potential of component(s) in a specified phase or in every phase involved in the calculation referring to the given reference state	mu(Al@Fcc:Fcc[*]) is chemical potential of Al in FCC phase referring to FCC state of every component.
a(@) r(@)	Activity and activity coefficient of component(s) in a phase referring to the default reference state in database	a(Cu@fcc)=exp{mu(Cu@fcc)/RT} r=a/x see mu(@) for an example
a(@:ref_ph[]) r(@:ref_ph[])	Activity and activity coefficient of component(s) in a phase referring to the given reference state	a(Cu@fcc:liquid)=exp{ (mu(Cu@fcc)-mu(pure liquid Cu at same T))/RT} see mu(@:ref_ph[*]) for an example
DF(@\|*)	Driving force of each phase entered the calculation referring to the equilibrium state of the system. Driving force can only apply to point calculation or line calculation	For example P1, P2, and P3 phases are selected in a point calculation (given an overall composition and temperature), and the result shows P1 and P2 are in equilibrium at this point, then DF(@\|P1)=0, DF(@\|P2)=0, and DF(@\|P3)<0. P3 is not stable, and the absolute value of DF(@\|P3) is the minimum energy needed to make P3 stable. It should be pointed out that the equilibrium compositions of P1 and P2 are not at the overall composition, and the driving force of P3 is most likely not at this overall composition as well unless P3 is a line compound and its composition is the same as the overall composition. For a line calculation, such as at a fix temperature with varying composition, the equilibrium at each point along the line is calculated, and the driving force of each phase at each point can be listed in the table using DF(@\|*). Again, notice that driving force of a phase at a certain composition point is not the energy difference between this phase and the equilibrium state at this composition, it is the minimum energy needed to form this phase (most likely at another composition).
DF(@!*)	Driving force for each dormant phase referring to the equilibrium state of the system. Again, it only applies to point calculation or line calculation. A dormant phase does not enter a calculation, but its driving force is calculated. This is different from a suspended phase, which does not involve in the calculation at all.	For example P1, P2, and P3 phases are selected in a point calculation (given an overall composition and temperature), P4 is set as dormant phase. Again, the result shows P1 and P2 are in equilibrium at this point, then DF(@\|P1)=0, DF(@\|P2)=0, and DF(@\|P3)<0. However, if you list DF(@!P4), it may be greater than zero. This means P4 will be stable if it is selected to enter the calculation.
tieline	This column will list the names of phases in equilibrium and the table is the selected tieline properties.	See Section Tielines Tutorial for an example
f_tot(@*)	Accumulated fraction of each solid phase during solidification. By Scheil model, it is accumulated from each solidification step. By Lever rule (equilibrium) model, it is the fraction of each phase in equilibrium at the current temperature.	f_tot(@Liquid) = fl total summation of the solid phases: sum(f_tot(@Solid_i)) = fs
Vm, alpha_Vm, density	Molar volume, expansion coefficient, density
Vm(@), density(@)	Molar volume and density of each phase involved in the calculation
n_mole n_kg	amount in mole and in kg	n_mole, n_kg, n_kg(), n_mole (@), n_kg(@)
surface_tension(@liquid), viscosity(@liquid)	Surface tension and viscosity of liquid phase
M(@)	Atomic mobility of species in a phase
DC(,J@:N)	Chemical diffusivity of species in a phase	J = gradient species, N = reference species (N cannot be *)
DT(@)	Tracer diffusivity of species in a phase
struct(@*)	This is for a phase with multiple sublattice structure. It gives the structure in the form such as “[2011]”, which means the first two sublattice have the same site fractions.
HSN(@*)	determinant of Hessian matrix of Gibbs free energy of a phase	HSN(@Fcc)
eVal(#@)	eigenvalues of Hessian matrix of Gibbs free energy of a phase. * after # represents the eigenvalue index	eVal(#Al@Fcc), eVal(#Cu@Fcc)
eVec(#@*)	eigenvectors for the eigenvalues of Hessian matrix of Gibbs free energy of a phase. * before # represents the component of eigenvector. * after # represents the eigenvalue index.	eVec(Al#1@Fcc), eVec(Cu#1@Fcc) eVec(Al#2@Fcc), eVec(Cu#2@Fcc)