$$************************************************************************************************** ************************************** GENERAL INFORMATION ***************************************** **************************************************************************************************** Script for stepped equilibrium calculations according to Tutorial 3. The following contents will be covered: - Re-opening a saved file and loading a calculation state - Calculating a stepped equilibrium with varying temperature - Understanding the results in the Output window - Working with multiple buffers - Calculating a stepped equilibrium with varying composition - The Edit buffer states window Database: mc_fe.tdb Author: P. Warczok Creation date: 20.03.2008 Last update: 14.11.2017 (P. Warczok, Update for 6.00) This is a script for MatCalc version 6.00 (rel 1.000) **************************************************************************************************** ************************************** SETUP INFORMATION ******************************************* **************************************************************************************************$$ use-module module-name=core $ Use "core" module (MatCalc uses "core" module by default anyway) read-workspace file-name=Tutorial_2.mcw $ Loads the workspace "Tutorial_2.mcw" $$************************************************************************************************** STEPPED EQUILIBRIUM CALCULATIONS **************************************************************************************************$$ $------------------ Stepped equilibrium calculation with varying of temperature -------------------$ $ Select the calculation state "Equil@600" (this state is already selected by default) select-calc-state Equil@600 $ Loads the data from the selected calculation state load-calc-state $ Selects the type of calculation: Temperature variation set-step-option type=temperature $ Defines 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 $ Sets the temperature unit to degree Celsius (instead of default Kelvin) set-step-option temperature-in-celsius=yes $ Performs stepped equilibrium calculation step-equilibrium $ Renames the current buffer to "T=400_to_1600C" rename-current-buffer T=400_to_1600C $ Creates a new buffer "C=0_to_1.5_at_500C" create-calc-buffer C=0_to_1.5_at_500C $------------- Stepped equilibrium calculation with varying carbon content - part I ---------------$ $ Selects the type of calculation: Element content variation set-step-option type=element-content $ Defines 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 $ Sets temperature of the calculation to 500 set-step-option temperature=500 $ Global composition is varied - [O]ption "vary [p]ara-equilibrium constraints" is set to [n]o set-step-option vary-para-equil-constraints=no $ Composition range is expressed in wt% - [O]ption "[e]lement content in wt%" is set to [y]es 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_800C" create-calc-buffer C=0_to_1.5_at_800C $ Selects the t[y]pe of calculation: "[E]lement content" set-step-option type=element-content $ Defines the [r]ange 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 $ Temperature unit "C" set-step-option temperature-in-celsius=yes $ Setting the temperature to 800 set-step-option temperature=800 $ Global composition is varied - [O]ption "vary [p]ara-equilibrium constraints" is set to [n]o set-step-option vary-para-equil-constraints=no $ Composition range is expressed in wt% - [O]ption "[e]lement content in wt%" is set to [y]es set-step-option element-content-in-wt%=yes $ Performs stepped equilibrium calculation step-equilibrium $$************************************************************************************************** OPERATION ON BUFFER STATES **************************************************************************************************$$ $ Selects the buffer state to edit select-calc-buffer C=0_to_1.5_at_500C $ Lists the contents of the selected buffer list-buffer-contents $ Load the buffer state no.8 load-buffer-state line-index=8 $$************************************************************************************************** SAVING WORKSPACE **************************************************************************************************$$ $ Saves workspace as "Tutorial_3.mcw" save-workspace "file-name"=Tutorial_3