$$************************************************************************************************** 
************************************** GENERAL INFORMATION *****************************************
****************************************************************************************************

Script for stepped equilibrium calculations according to Tutorial 3.
The following contents will be covered:

 - Re-opening a saved file and loading a calculation state
 - Calculating a stepped equilibrium with varying temperature
 - Understanding the results in the Output window
 - Working with multiple buffers
 - Calculating a stepped equilibrium with varying composition
 - The Edit buffer states window

Database: mc_fe.tdb
Author: P. Warczok
Creation date: 20.03.2008
Last update: 10.05.2019 (P. Warczok, Update for 6.02)
This is a script for MatCalc version 6.02 (rel 1.003)

Known issues:
- "save-workspace "file-name"=Tutorial_3" is not working properly. --> Use "save-workspace Tutorial_3" instead.
- A command "list-buffer-contents" is available which seems to be intended to double the command "list-calc-buffer-contents"
  --> Watch out in the next versions!


**************************************************************************************************** 
************************************** SETUP INFORMATION *******************************************
**************************************************************************************************$$

use-module module-name=core                   $ Use "core" module (MatCalc uses "core" module by default anyway)

new-workspace 

open-thermodynamic-database file-name=mc_fe.tdb 
select-elements elements=fe c va
$ Graphite is not selected as a phase present in the system
select-phases phases=liquid fcc_a1 bcc_a2 cementite
read-thermodynamic-database 

calculate-equilibrium 

set-reference-element element=fe                          $ Fe is set as a reference element
enter-composition type=weight-percent composition=c=0,4   $ Sets the content of C to 0.4 wt.% 	



set-temperature-celsius temperature=600                   $ Sets the system temperature to 700C
$ Sets the start values - this should prevent from any troubles in the equilibrium calculation
set-automatic-startvalues                               
calculate-equilibrium                                     $ Performs the equilibrium calculation


$$**************************************************************************************************
                                 STEPPED EQUILIBRIUM CALCULATIONS
**************************************************************************************************$$

$------------------ Stepped equilibrium calculation with varying of temperature -------------------$

$ Select the type of calculation: Temperature variation 
set-step-option type=temperature            
$ Define the range of the calculation: from 1600 to 400 with linear step of 25
set-step-option range start=1600 stop=400 scale=lin step-width=25
$ Set the temperature unit to degree Celsius (instead of default Kelvin)
set-step-option temperature-in-celsius=yes 

$ Perform stepped equilibrium calculation
step-equilibrium                            

$ Rename the current buffer to "T=400_to_1600°C"
rename-current-buffer new-buffer-name="T=400 to 1600°C"


$------------- Stepped equilibrium calculation with varying carbon content - part I ---------------$

$ Create a new buffer "C=0_to_1.5_at_500°C"
create-calc-buffer new-buffer-name="C=0 to 1.5 at 500°C"

$ Select the type of calculation: Element content variation
set-step-option type=element-content 
$ Define the range of the calculation: from 0 to 1.5 with linear step of 0.05
set-step-option range start=0 stop=1,5 scale=lin step-width=0,05
$ The temperature unit is degree Celsius, again. 
set-step-option temperature-in-celsius=yes 
$ Set temperature of the calculation to 500
set-step-option temperature=500
$ Global composition is varied - the "vary para-equilibrium constraints" option is deactivated
set-step-option vary-para-equil-constraints=no 
$ Composition range is expressed in weight percent
set-step-option element-content-in-wt%=yes 

step-equilibrium                            $ Performs stepped equilibrium calculation

$------------- Stepped equilibrium calculation with varying carbon content - part II --------------$

$ Creating new buffer "C=0_to_1.5_at_800°C"
create-calc-buffer new-buffer-name="C=0 to 1.5 at 800°C"

$ Select the type of calculation: Element content variation
set-step-option type=element-content                         
$ Define the range of the calculation: from 0 to 1.5 with linear step of 0.05
set-step-option range start=0 stop=1,5 scale=lin step-width=0,05
set-step-option temperature-in-celsius=yes                        
$ Set temperature of the calculation to 500
set-step-option temperature=800                       
$ Global composition is varied - the "vary para-equilibrium constraints" option is deactivated
set-step-option vary-para-equil-constraints=no
$ Composition range is expressed in weight percent
set-step-option element-content-in-wt%=yes 
$ Perform stepped equilibrium calculation
step-equilibrium                            


$$************************************************************************************************** 
                                   OPERATION ON BUFFER STATES
**************************************************************************************************$$

$ Select the buffer state to edit
select-calc-buffer buffer-name="C=0 to 1.5 at 800°C"

$ List the contents of the selected buffer
list-calc-buffer-contents 

$ Load the buffer state no.8
load-buffer-state line-index=8

$$************************************************************************************************** 
                                        SAVING WORKSPACE
**************************************************************************************************$$

$ Save workspace as "Tutorial_3.mcw"
$save-workspace "file-name"=Tutorial_3
save-workspace Tutorial_3