A batch file contains several sections, the "Header" section, which starts by <Header copyright="CompuTherm, LLC"> and ends by </Header>, provides basic information about the Pandat™ version. The “Calculation” section, which starts with <calculation name="Example#1" type="section">, and ends with </calculation>, contains all the details about the calculation including the calculation conditions and output results setting. The keyword “type” defines the type of calculation.

Four subsections are included in the “Calculation” section. They are: Databases, Units, System and output.

<databases>

<database type="tdb" file_name="C:\..\Pandat 2024 Example book\AlNi_Prep.tdb" />

<database type="kdb" file_name="Ni-14Al_Precipitation.kdb" />

</databases>

Units

The section define the units used in the calculation and simulation. It is very important to check the units setting during the calculation and simulation. The values provided in system section are all corresponding to the units set here.

<units>

<unit name="T" value="C" />

<unit name="length" value="m" />

<unit name="n" value="x%" />

<unit name="time" value="hour" />

</units>

Note: If math operations are carried out in the output table, the output properties after math operations are in the SI units instead of the units set in the unit section . For example, the “time” unit is selected as “hour” here, but, the log10(time) value in output will be calculated using second as the unit of time.

Components The components of the system are defined in this section.

<components>

<component name="Al" status="Selected" />

<component name="Mg" status="Selected" />

</components>

Phases The status of phases are defined in this section. The “*” means all phases in the system, the phase status can be set as “Entered”, “Suspended” and “Dormant”.

<phases>

<phase name="*" status="Entered" />

<phase name="Fcc" status="Suspended" />

<phase name="Liquid" status="Dormant" />

</phases>

Points Points defines the state variables of a particular point, such temperature, pressure, and composition. The units of these state points are defined in the Units section. For point calculation, and some other calculations, such as solidification, only one point needs to be defined here. Two points at the two ends are needed for a line calculation, and three points, corresponding to the three corners of the section, are required for a 2D section calculation.

<points>

<point>

<statespace>

<T value="300" />

<P value="1" />

<n component="Al" value="0.5" />

<n component="Mg" value="0.5" />

</statespace>

</point>

</points>

Condition Some advanced features in Pandat™ can be defined in the condition section, such as contour lines in PanPhaseDiagram module. Heat treatment schedule (time and temperature) needed in PanDiffusion, PanEvolution and PanSolidification modules are also defined in this condition section.

<condition>

<steps value="100" />

<contour name="isotherm_lines" property="T" step="0" interval="50">

<equilibrium_type value="" />

</contour>

</condition>

Output

Two subsections are included in the Output section: Tables and Graphs.

Tables Here user may define the properties to be included in a table. More than one table can be defined, with each table defined separately. As the example below, the first table is imported from “Al-Mg_Exp.dat” and named as “exp”. “</table>” means that it is the end of a table. The second table is the calculated “Default” table, including the calculated properties defined by the “column name”. If the table name is with the extension name of “.dat”, the .dat file will be output directly after the calculation. The .dat file will be saved in the same folder with that of the batch file if only the file name is provided, as shown by the third example table below. The .dat file can also save to a designated location if the file path is provided in the “Table name”.

The table “type” can be defined as “Default”, “Tie-line”, “Invariant”, “Invariant_Tieline”, “Contour” and “psd” in PanEvolution.

<tables>

<table source="Al-Mg_Exp.dat" name="exp" />

<table name="Default" source="Default" type="Default">

<column name="T" />

<column name="x(*)" />

<column name="phase_name" />

<column name="f(@*)" />

<column name="G" />

<column name="w(*)" />

</table>

<table name="Al-Mg_Calc.dat" source="Default" type="Default">

<column name="T" />

<column name="x(*)" />

<column name="phase_name" />

<column name="w(*)" />

</table>

<tables>

Graphs The graph settings are defined in Graphs section. The default graph type is Cartesian coordinates, but users can define the type = "triangle"to ploy Gibbs triangle diagrams, for example ternary isothermal sections: <graph name="AlMgZn_700K" type="triangle"> . The default plot type is line, users can also define it as “point”, “line”, and “linepoint” by setting as plot type="point". Below are two typical examples for Graphs.

Example 1: The graph for Al-Mg binary phase diagram

<graphs>

<graph name="2D_Al-Mg">

<plot table_name="Default" xaxis="x(Mg)" yaxis="T" />

<plot type="point" table_name="exp" xaxis="x(Mg)" yaxis="T" />

<plot table_name="tieline" xaxis="x(Mg)" yaxis="T" />

<plot table_name="invariant_tieline" xaxis="x(Mg)" yaxis="T" />

</graph>

</graphs>

Example 2: Graphs after precipitation simulation showing the number density, average size and hardness.

<graphs>

<graph name="number density">

<plot table_name="185C_KWN" xaxis="log10(t)" yaxis="log10(nd(*))"/>

<plot type="point" table_name="nd_exp" xaxis="logt" yaxis="nd"/>

</graph>

<graph name="average size">

<plot table_name="185C_KWN" xaxis="log10(t)" yaxis="log10(s(*)*1e10)"/>

<plot type="point" table_name="size_exp" xaxis="logt" yaxis="size"/>

</graph>

<graph name="hardness">

<plot table_name="185C_KWN" xaxis="log10(t)" yaxis="hv"/>

<plot type="point" table_name="hv_exp" xaxis="logt" yaxis="hv"/>

</graph>

</graphs>