2 Get Started

Pandat

starts with the following start page as shown in Figure 2.1. The user

can open the start page at any time by clicking the icon on the toolbar. On

the start page, there are shortcuts which allow users to create a new

workspace and open an existing workspace, link to CompuTherm’s webpage

(www.computherm.com) for recent updates and for comments and discussions

from Pandat

users. It also lists the most recent workspaces and files the user

has created, so that user can reopen them easily.

Figure 2.1 The start page of Pandat

software

2.1 Workspace

The workspace provides a space for user to perform Pandat

calculations and

organize the calculated results. It must be created before any Pandat

calculation is carried out.

User can create a new workspace by clicking on the “New a Workspace” link on

the start page, or the icon on the toolbar, or go through the menus

(File → Create a New Workspace). A new window will pop out as is shown in

Figure 2.2. User can define the name of the workspace and select a working

directory to put the workspace. User can then select the module from the five

icons: Phase diagram calculation ( ), Optimization ( ), Precipitation

simulation ( ), Diffusion simulation ( ) or Solidification simulation ( ).

User can also give a “Project Name” for the calculations to be performed. User

may choose to create a default workspace with default project name simply by

clicking the “Create” button or double click the selected module.

Figure 2.2 Create a new workspace dialog

After using Pandat

, user will be given an opportunity to save the workspace

that the user has created. The user can open a saved workspace next time by

clicking on the “Open a Workspace” link on the start page, or the icon on

the toolbar, or going through the menus (File → Open → Workspace). For

some most recent workspaces and files, the shortcuts listed on the start page

allow the user to open them directly.

In Pandat

, only one workspace is allowed. When creating a new workspace,

the user will be asked if the current workspace needs to be saved. Think twice

before clicking the “Create” button. The old workspace will be lost if it is not

saved when a new workspace is created.

2.2 Project

In the Pandat

, a workspace may contain many projects of different types. For

example, a user creates a project for PanPhaseDiagram module which

contains all calculations for phase diagrams. User can then create a new

project of precipitation simulation in the same workspace using menus (File →

Add a New Project). In this case, the workspace name and the working

directory cannot be changed, but the user needs to give a new project name.

The database file, table, graph and other data associated with one project can

be viewed in individual tabs in the Display window.

When more than one project are created in one workspace, only one project will

be activated at one time, and only those functions and toolbar icons associated

with the activated project are available to the user at the time.

The name of the activated project will be highlighted as blue and be underlined.

To select a project as the activated project, right click the mouse on the project

name in the explore window and choose “Set as Active Project” in the popup

dialog as shown in Figure 2.3.

When switching between projects, the user may also need to swtich between

different databases so that the right database is used for the calculation. In the

Databases view dialog in explore window, all the loaded databses are listed and

the name of currently activated database is also highlighted with blue and be

underlined. To activate another database, right click the mouse on the

database name and choose “Set as Activate TDB” as also shown in Figure 2.4.

Inside one project, the user may also load several databases and carry out

different calculations of the same type. The user need to make sure that the

correct database is activated when performing a calculation.

Figure 2.3 Set an active project

Figure 2.4 Set an active database

2.3 Graph

In each project, the calculated results are presented in two different formats:

Graph and Table. Graph is one of the most important parts in Pandat

interface. A typical Pandat

graph includes at least three elements: a set of X

and Y coordinate axes, one or more data plots and associated text and drawing

objects. Each graph can have one or more data plots and these data plots can

be configured individually. Each data plot corresponds to a data set which can

be either calculated results or experiment data.

The graph is plotted in the main display window with Pandat

logo. The

Property window defines the properties for all the elements in the graph in

detail. When a typical element is selected, the property of this element will be

displayed in the Property window and the user may modify the graph through

the Property window.

2.3.1 Property

The overall property of a graph consists of six categories: Title/Line Width,

Scale, Grid/Ticks, Tieline Property, Component Label and Margin, as

shown in the red box area in Figure 2.5. All six categories will be shown in

Property window when the whole graph is selected. The Title property defines

the axis line width, the title, title font size and tick font size for both X axis and

Y axis. The Scale property defines the minimum and maximum values,

increment and Log scale status for both X and Y axises and a flag of Ternary

Plot. If this flag is set as “True”, the figure is plotted as Gibbs triangle for a

normal isothermal section and only the increments are also shown in the Scale

property. If the flag is set as “False”, a Cartesian coordinate figure will be

plotted. The Grid/Ticks property defines whether to show grids on the graph or

ticks on the axis. The Tieline Property defines whether to show the tie-lines and

the density of the tie-lines. The Component label defines the labels on the

origin, right corner and Top corner of the graph. The Margin property defines

the position of the plot in the Main display window.

Figure 2.5 Graph property window

The other properties of the tie-lines, such as the color, the style, are defined by

individual property window associated with these tie-lines. These properties

can be modified when only the tie-lines on the Main Display window are

13 
selected and highlighted as shown in 
 
Figure 2.6. User  can  change the appearance of a  set  of lines  belonging to  the 
same  group  by  selecting  this  line  (or  a  group  lines)  only.  The  properties  for 
such data plots, such as the line color, thickness, marker type, will show up in 
the Property window for user to modify. The data points and lines selected will 
be  highlighted  in  the  graph while  the  others  will  be  grey. As  shown  in  Figure 
2.7, the phase boundary lines are selected as a group of lines to be modified in 
this  case.  The  properties  of  this  group  lines  are  defined  in  the  Plot  Property 
window  as  “Blue,  Solid,  None  marker”  lines.  All  these  properties  can  be 
modified in the Property Window as framed by the red line in  Figure 2.7. The 
Line  Property  defines  the  property  of  the  line  and  the  Marker  Property 
defines the property of the point on the graph. 

Figure 2.6 Tie-line property window

Figure 2.7 Plot property window

User can add texts and lines/arrows freely to the graph. The Text Property

defines the position, content, font size, color and rotating angle of the text, as

shown in the red box in Figure 2.8 when the text box is selected. The Line

Property defines the color, width, start cap and end cap of the line as shown in

the red box in Figure 2.9 when the line/arrow is selected.

Figure 2.8 Text Property window

Figure 2.9 Line Property window for added line

2.3.2 Export a graph to other format

The user can output the Pandat graph to other popular formats such as emf,

bmp, jpg, png, gif and tif. The command is located on the menus: Graph →

Export, or right click the mouse on the graph and choose “Export” from the

popup menu.

2.3.3 Useful icons for Graph on Toolbar

Edit Plots for the Current Graph button , allow the user to modify the

plots, such as add data plots with mouse drag and drop to set up x and y of the

new plot as shown in Figure 2.10, delete data plots using button , exchange

x and y of the plots using button . The available columns can be imported

from a file or from Clipboard if the check box in front is selected.

Figure 2.10 Set up data for X and Y for a plot

The table file to be imported can be Pandat

table format or ASCII text format.

For a general Microsoft Excel table, the user can copy the selected columns in

the Excel file and check the Clipboard option, and then the column names will

show up in the “Available Columns” dialog for the user to select, which is also

shown in Figure 2.10. User can also copy the data from the table columns in

the Pandat

calculation results.

Select Objects button , allow the user to select drawing elements in a graph

such as line, arrow or text.

Zoom Mode button , use the Zoom mode to enlarge a small part of a graph.

Hold the left button of the mouse and move the mouse to select a rectangular

area on the graph to enlarge. The graph will zoom in to the selected area when

the left button of the mouse is released. Double click this button will bring the

zoom image back to the whole diagram again.

Pan Mode button , when this mode is on, put the cursor on the plot and roll

the mouse wheel to enlarge or shrink the graph, keeping the current center of

the graph unchanged. Hold the left button of the mouse on the graph and move

the mouse, the user can move the whole graph.

Label Phase Region button , label the graph with text. Pandat

can not

only label the normal T-x or x-x phase diagrams from calculations, but also

label those user generated graphs using the table data from calculation, i.e., G-

x and μ-x diagrams. The user can modify the labeled text like normal text. If

the user holds the <Ctrl> key first and then click the mouse on the diagram

with the function, the program will do a point calculation at the

composition and temperature where the cursor locates. A new window will pop

out to show the calculated result in detail as shown in Figure 2.11. The user

can choose Label after reading or Cancel to close this window.

Figure 2.11 Point calculation result for the combination of the “Ctrl” key and

Labeling function

Add Legend for Graph button , add legend to the graph. The user can

modify the legend using the Property window, as shown in Figure 2.12(a).

Double click on the inserted legend will open a new Text Editor window as

shown in Figure 2.12(b), and the user can input complex text, such as symbol,

superscript and subscript in this windows.

(a) (b)

Figure 2.12 (a) Legend property window and (b) Legend editor window

Add Text or Label button , add text to the graph. Change the text content,

size, color and rotating angle in the Property window. Double click on the text

also open the Text Editor window which allows user to input complex text in it

as shown in Figure 2.13.

Figure 2.13 Text editor window

Add Line button , add line with or without arrow to the graph. Change the

line or arrow width and color in the Property window. The default line has one

arrow at end of the line. User can set the start cap and end cap in the Line

Property window as shown in Figure 2.9.

2.4 Table

The menu of Pandat

Table includes: Add a New Table, Import Table from

File, Create Graph, and Export to Excel. A typical table is shown as Figure

2.14. Each column of data is associated with a corresponding unit. The user

can change the unit of each column and observe the instant change of the

table values.

Figure 2.14 Table view of the calculation results in Pandat

2.4.1 Useful icons for Table on Toolbar

Add a New Table button , click this button or right click the mouse on the

Table node in the Explore window and select “Add a New Table”, a window of

Table Editor as shown in Figure 2.15 will pop out. User can create a new table

by dragging and dropping the available properties in the left dialog to the right

dialog as shown by the red arrow in Figure 2.15, and then click “OK” to

generate a new table with the selected properties.

Figure 2.15 Table Editor

Import Table from File, User can import a customized table from an existing

file. This can be done by choosing the command located on the menus: Table

→ Import Table from File, or right click the mouse on the Table node and

choose “Import Table from File” from the popup menu as shown in Figure 2.16.

Pandat

can read data files with “.dat” and “.txt” as default file extension

names. Figure 2.17 shows a typical data file for importing into Pandat

Different columns are separated by Tabs. The first row defines the data name

for each column. The second row defines the unit for the data in each column

and the following rows define the data values. If the column names are the

same as those in the default table, the second row (the unit row) can be blank

and Pandat

will use the same units as those in the default table.

Figure 2.16 Import a table from an existing file

Figure 2.17 A typical data file for importing

Create Graph button , create a new graph for the selected properties. Use

the <ctrl> key and the left button of the mouse to select multiple columns in

the table as shown in Figure 2.18. The first selected column will be the x and

the other columns will be the y’s for the new plots. After click on the

button, a graph will then be generated in the Pandat

main display window as

shown in Figure 2.19.

Figure 2.18 Select data for creating a new graph

Figure 2.19 A new graph created from selected columns in the table

Create Color Map button , create a new color map graph for the selected

properties. Use the “ctrl” key and the left button of the mouse to select multiple

columns in the table as shown in Figure 2.20. The first selected column (x(Mg))

will be the x’s, the second column (x(Zn)) will be the y’s and the third column

(T) will be the z’s for the new plot. After click on the button, a color map

graph will then be generated in the Pandat

main display window as shown in

Figure 2.21, where the liquidus temperatures are represented by different

colors.

Figure 2.20 Select data to create a new color map graph

Figure 2.21 A new color map graph created from selected columns in the

isotherm table from the liquidus projection calculation

Create 3D Surface Graph button , create a new 3D surface graph for the

selected properties. Use the “ctrl” key and the left button of the mouse to select

multiple columns in the table as shown in Figure 2.20. The first selected

column will be the x’s, the second column will be the y’s and the third column

will be the z’s for the new plot. After click on the button, a 3D liquidus

surface graph will then be generated in the Pandat

main display window as

shown in Figure 2.22.

Figure 2.22 A new 3D liquidus surface graph created from selected columns in

the isotherm table from the liquidus projection calculation

Create 3D Graph button , create a new 3D graph for the selected

properties. Use the “ctrl” key and the left button of the mouse to select multiple

columns in the table as shown in Figure 2.20. The first selected column will be

the x’s, the second column will be the y’s and the third column will be the z’s

for the new plot. After click on the button, a 3D graph will then be

generated in the Pandat

main display window as shown in Figure 2.23

representing the monovariant lines of the liquidus projection.

Figure 2.23 A new 3D graph created from selected columns in the table

User can add more plots to the 3D graph. First click on the table containing the

data, i.e. isotherm data in Figure 2.24, and the property window will show the

column names in this table. Then select the column “x(Al)” as x-axis in the

property window, drag and drop it to the graph; then hold the “Ctrl” key and

select the second column “x(Zn)” as y-axis, drag and drop it to the graph; and

then hold the “Shift” key, select the third column “T”, drag and drop it to the

graph. The new plot of the data will be added to the original 3D graph shown as

Figure 2.25.

Figure 2.24 Add a plot to a 3D graph using selected columns in the table as

follows: (1) Solid arrow: drag and drop, (2) Dash arrow: drag and drop with the

“Ctrl” key held, (3) Dash dot arrow: drag and drop with the “Shift” key held

Figure 2.25 3D graph with multiple plots

Export to Excel button , allow user to export the table of interest (It must

be available in main display windows to activate the function button) directly to

a Microsoft Excel file. Excel must be pre-installed in the user’s computer.

2.4.2 Table format syntax

Pandat table column lists a series of property string switch that can be used to

extract the corresponding properties from the calculation results. A property

string can be simply a property name (e.g. T, P, G, H, and S) or an expression

including property name and special symbols (e.g mu(Mg@Fcc)). Generally, a

property string has the following format:

Z(component@phase:reference_phase[component])

Or in a simple form as

Z(*@*:ref_ph[*])

where Z is the property name and “*” represents a wild card which can be

phases, components, or species. The first “*” after “(” is the name of a selected

component or species. If “*” is used, it means all the components or species in

the system. The second “*” represents the name of the selected phase, which

must follow “@”. Again, if “*” is used, it means all the phases. For example,

x(*@*) means to list the composition of every element in every phase. The

colon “:” is used for defining reference states. The reference phase name

“ref_ph” must be given explicitly and the wild card “*” cannot be used for the

names of reference phases. It should be pointed out that different element can

have different reference state. For example, a(*@*:Fcc[Al],Hcp[Zn]) means that Al

uses fcc as its reference state and Zn uses hcp as its reference state. Similarly,

a(*@*:Fcc[*],Hcp[Zn]) means Hcp is selected as the reference state of Zn, while

Fcc is selected for all the other components in the system.

If the property string has the following format:

Z(@*:ref_ph[*])

i.e., no component or species is specified, and the first “*” after “(” is missing,

it defines the property of a phase or phases. For example, H(@Liquid) means the

enthalpy of the liquid phase, and H(@*) lists enthalpies of all the phases in the

system. If the reference state is not specified, it means to refer to the default

reference state defined in the database which is usually the standard element

reference state. When the reference state is selected, H(@Liquid:Fcc[Al],Hcp[Zn])

represents the mixing enthalpy of liquid phase referring to Fcc Al and Hcp Zn

at the same temperature.

If the property string has the following format:

Z(:ref_ph[*])

i.e., both component and phase names are missing; it represents the property

of the system. For example, G(:Fcc[*])represents the Gibbs energy of the

system (equilibrium phases) referring to Fcc phase.

It is worth to pointing out that the wild card “*” is very convenient to extract

properties for all the components and all the phases, especially in

multicomponent, multiphase system. It should also point out that if no

reference states are specified, it refers to the default reference state used in the

database. Table 2.1 lists the syntaxes in the Table format.

Table 2.1 Table Format Syntax (commonly used properties)

Syntax

Meaning

Note and Example

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 weight 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.

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.

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

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.

Table 2.2 Table Format Syntax (less commonly used properties)

Syntax

Meaning

Note and Example

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

reaction

For a line calculation with

decreasing temperature, the

reaction column lists phase

reaction at each temperature

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(@*)

Reference and ideal mixing

properties of a phase

G = G_ref+G_id_mixing+G_ex

G_id = G_ref+G_id_mixing

G_ex(@*),H_ex(@*),

S_ex(@*)

Excess properties of a phase

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

example refer to mu(*@*)

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}

example refer to

mu(*@*:ref_ph[*])

DF(@|*)

Driving force of each phase

entered the calculation referring

to the equilibrium state of the

For example P1, P2, and P3 phases

are selected in a point calculation

(given an overall composition and

system. Driving force can only

apply to point calculation or line

calculation

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 3.3.8 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.









  



Vm, alpha_Vm,

density

Molar volume, expansion

coefficient, density and molar

weight of system in kg,

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(@l

iquid),

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.

2.4.3 Table column operations

When creating a new table in Pandat

, user can select the properties listed in

the left column and drag them to the right column as shown in Figure 2.15.

Pandat

allows user perform algebraic calculations and simple logic

operations on the properties and create a customized table.

Table 2.3 lists the mathematical algebraic functions available for table column

expressions with examples. Nested functions are also allowed. Table 2.4 lists

the logical expressions that can be used to extract a set of specific data from

Pandat

calculation results. These expressions can be applied to default table

or other types of tables obtained from the calculation results. For example,

user needs the first melting temperatures after a section calculation. A

constraint can been easily set as “f(@Liquid)=0”. Multiple constraints can be

realized by setting one constraint in a row in the Table Editor shown in Figure

2.15.

Table 2.3 Mathematical functions for table column expressions

Function Name

Operation

Examples

+, -, *, /

addition, subtraction, multiplication and

division

H-T*S

x(Al)+x(Ni)

1/T

Numerical derivative

H//T (See Section 3.3.8

tutorial for an example)

exp

exponential function

exp(-G/T/8.314)

sqrt

square root

sqrt(P(O2))

abs

absolute value

abs(DT(*@*))

log, log10, ln,

ln2

log and log10 are the common logarithm

with base 10; ln is the natural logarithm

with base e; ln2 is the binary logarithm

with base 2.

log(P(O2))

log10(M(*@*))

ln(a(Mg))

Table 2.4 Logical expression for table

Operator Name

Comments

Examples

equal to

#phases=2

Phase_name=liquid+fcc+hcp

tieline=5 (specifying tieline density)

not equal to

phase_name!=fcc

larger than

T>1200

less than

x(Al)<0.5

larger than or equal to

f(@Liquid)>=0

less than or equal to

a(Al)<=0.3

Here an example is given to demonstrate how to use the logical expression to

obtain useful information from the calculated results. Figure 2.26 shows the

calculated Al-Mg binary phase diagram. After the calculation, a table is

generated with the constraint of f(@Liquid)=0, as seen in Figure 2.27. The

new generated table is shown in Figure 2.28, which is a subset of the phase

boundaries of Al-Mg where liquid phase exists and has phase fraction of zero,

the so-call “first melting” boundary. This set of boundaries can be plotted on

the Al-Mg phase diagram following the approach in Section 2.3.3. The first

melting line is shown in red as in Figure 2.29. More examples will be presented

in Section 3.3.8.

Figure 2.26 Calculated Al-Mg binary phase diagram

Figure 2.27 Generating a new table with a constraint of f(@Liquid)=0

Figure 2.28 The generated table with the constraint of f(@Liquid)=0

Figure 2.29 The first melting boundary merged on the Al-Mg phase diagram

2.5 Console Mode

In addition to the most common GUI (graphical user interface) mode, Pandat

can also run in the console mode without opening GUI. There are two ways to

activate the console mode:

(1) double click a batch file (extension with pbfx) in a folder, or

(2) run through a windows bat file. The content of an example bat file is

shown below:

Figure 2.30 Example of the (.bat) file for console mode

The command is to start Pandat

(with full path and titled as “Pandat 2020 -

Silent Mode”) and run the batch file AlMg.pbfx (in the current folder if not in

full path). The last two arguments are optional. If a working folder is given

(“D:\2020\console_working_folder”), a Pandat

workspace is created in the

folder and all simulation results are saved under the workspace. The

simulation progress is logged in the file “pandat.log”. The last argument is to

control the output level with “1” the default value. The value of “2” is for more

outputs and “0” for less. Please refer to example #29 in Example Book for more

detail information.