$$************************************************************************************************** ************************************* GENERAL INFORMATION ****************************************** **************************************************************************************************** This example shows the influence of Chromium content on the driving forces of the nucleation of cementite. By setting the phase fraction to zero, it is possible to calculate the dfms. Not setting the phase fraction to zero would result in no driving forces, as it is a condition of thermodynamic equilibrium. The u-fraction, which will be extensively used in this example, is defined as following: the mole fractions of all elements of the first lattice are 1. The other lattices are multiplied to keep the ratio at the same value. Example: (Fe,Cr)3C cementite is a stoichiometric compund with an Fe+Cr:C ratio of 3:1. Expressed in mole fractions, this means 0,75 mole on the first lattice, 0,25 on the second one. Converted to u-fraction this results in 1 mole on the first lattice, and 0,33 on the second one. By varying the site fraction of Chromium from 0 to 1, all different kinds of cementite can be build, from Fe3C to Cr3C. Database: mc_fe.tdb, mc_x_FeAlCCrMnNSiV.tdb Author: G. Stechauner Creation date: 2012-01-04 Last revision: This is a script for MatCalc version 5.44.1002 **************************************************************************************************** ************************************** SETUP INFORMATION ******************************************* **************************************************************************************************$$ use-module core $ select core module for kinetic simulation close-workspace f $ close any open workspace without asking for save new-workspace $ open new workspace $ give some information about the script @ echo n set-workspace-info +Selected elements: set-workspace-info +C, Cr, Fe set-workspace-info + set-workspace-info +Matrix phase: Ferrite (BCC_A2), Cementite (Fe3C) set-workspace-info + set-workspace-info +--------------------------------- set-workspace-info +More information about MatCalc on set-workspace-info + http://matcalc.tuwien.ac.at set-workspace-info +--------------------------------- echo y move-gui-window c hide $ Let's hide the console $$************************************************************************************************** **************************************** SYSTEM SETUP ********************************************** **************************************************************************************************$$ $ verify correct MatCalc version (is accessible as internal variable) if (matcalc_version<5441002) send-dialog-string "MatCalc version must be 5.44.1002 or higher to run this script. Stopping." stop_run_script $ stop script endif $$************************************************************************************************** DATABASES, CHEMICAL COMPOSITION, SELECTED PHASES **************************************************************************************************$$ open-thermodyn-database mc_fe.tdb select-elements C Cr Fe select-phases bcc_a2 cementite read-thermodyn-database enter-composition wp c=0,005 cr=3,0 set-automatic-startvalues set-temperature-celsius 500 calculate-equilibrium $ Setting u-fraction constraint to cementite and fixing mole fraction to 0 change-phase-status cementite c Cr u 0.2 $$************************************************************************************************** EVALUATING DRIVING FORCES OVER TEMPERATURE **************************************************************************************************$$ new-gui-window p1 move-gui-window . 20 20 450 750 $ . for current / PosX, PosY, Width, Height set-plot-option . a y 1 t dfm [J/mol] $ change y-axis title set-gui-window-property . x t$c $ Set X-Axis to Celsius set-gui-window-property . s u y set-gui-window-property . s t "Temperature [C]" set-step-option y t set-step-option r 400 750 l 10 step-equilibrium set-plot-option . s n b DFM$CEMENTITE $ Plot driving force of Cementite set-plot-option . s l * y $ lock all series set-plot-option . s m -1 *_DFM$CEMENTITE "not-fixed" $ rename plot change-phase-status cementite p 0 $ Set phase fraction to zero change-phase-status cementite f f s $ set flag for fixed phase fraction calculate-equilibrium step-equilibrium set-plot-option . s n b DFM$CEMENTITE $ Plot driving force of Cementite set-plot-option . s l * y $ lock all series set-plot-option . s m -1 *_DFM$CEMENTITE "fixed" $ rename plot $$************************************************************************************************** EVALUATING DRIVING FORCES OVER CHROMIUM CONTENT **************************************************************************************************$$ new-gui-window p1 move-gui-window . 50 50 450 750 $ . for current / PosX, PosY, Width, Height set-plot-option . a y 1 t dfm [J/mol] $ change y-axis title set-plot-option . a x 1 t CrCem [site fraction] $ change x-axis title change-phase-status cementite f f c $ clear flag for fixed phase fraction set-step-option y e set-step-option r 0 1 l 0.01 set-step-option o e n set-step-option o p y set-step-option e cr set-step-option t 700 step-equilibrium set-plot-option . s n b DFM$CEMENTITE $ Plot driving force of Cementite set-plot-option . s l * y $ lock all series set-plot-option . s m -1 *_DFM$CEMENTITE "not-fixed" $ rename plot change-phase-status cementite f f s $ set flag for fixed phase fraction change-phase-status cementite p 0 $ Set phase fraction to zero step-equilibrium set-plot-option . s n b DFM$CEMENTITE $ Plot driving force of Cementite set-plot-option . s l * y $ lock all series set-plot-option . s m -1 *_DFM$CEMENTITE "fixed" $ rename plot create-new-plot x . set-plot-option . a y 1 t phase fraction $ change y-axis title set-plot-option . a x 1 t CrCem [site fraction] $ change y-axis title change-phase-status cementite f f c $ clear flag for fixed phase fraction step-equilibrium set-plot-option . s n b F$CEMENTITE set-plot-option . s l * y $ lock all series set-plot-option . s m -1 *_F$CEMENTITE "not-fixed" $ rename plot $$************************************************************************************************** PLOTTING AND CALCULATING DRIVING FORCES FOR DIFFERENT C-CONTENTS **************************************************************************************************$$ new-gui-window p1 move-gui-window . 80 80 450 750 $ . for current / PosX, PosY, Width, Height set-plot-option . a y 1 t dfm [J/mol] $ change y-axis title set-plot-option . a x 1 t CrCem [site fraction] $ change y-axis title enter-composition wp c=0,1 cr=3,0 $ Setting u-fraction constraint to cementite and fixing mole fraction to 0 change-phase-status cementite p 0 change-phase-status cementite f f s change-phase-status cementite c Cr u 0.2 set-step-option y e set-step-option r 0 1 l 0.01 set-step-option o e n set-step-option o p y set-step-option e cr set-step-option t 500 step-equilibrium set-plot-option . s n b DFM$CEMENTITE $ Plot driving force of Cementite set-plot-option . s l * y $ lock all series set-plot-option . s m -1 *_DFM$CEMENTITE "0.1% C" $ rename plot enter-composition wp c=0,05 cr=3,0 step-equilibrium set-plot-option . s n b DFM$CEMENTITE $ Plot driving force of Cementite set-plot-option . s l * y $ lock all series set-plot-option . s m -1 *_DFM$CEMENTITE "0.05% C" $ rename plot enter-composition wp c=0,03 cr=3,0 step-equilibrium set-plot-option . s n b DFM$CEMENTITE $ Plot driving force of Cementite set-plot-option . s l * y $ lock all series set-plot-option . s m -1 *_DFM$CEMENTITE "0.03% C" $ rename plot enter-composition wp c=0,015 cr=3,0 step-equilibrium set-plot-option . s n b DFM$CEMENTITE $ Plot driving force of Cementite set-plot-option . s l * y $ lock all series set-plot-option . s m -1 *_DFM$CEMENTITE "0.015% C" $ rename plot enter-composition wp c=0,005 cr=3,0 step-equilibrium set-plot-option . s n b DFM$CEMENTITE $ Plot driving force of Cementite set-plot-option . s l * y $ lock all series set-plot-option . s m -1 *_DFM$CEMENTITE "0.005% C" $ rename plot enter-composition wp c=0,001 cr=3,0 step-equilibrium set-plot-option . s n b DFM$CEMENTITE $ Plot driving force of Cementite set-plot-option . s l * y $ lock all series set-plot-option . s m -1 *_DFM$CEMENTITE "0.001% C" $ rename plot $ Plot some lines create-global-table 10k add-table-entry 10k 0 10000 add-table-entry 10k 1 10000 create-global-table 5k add-table-entry 5k 0 5000 add-table-entry 5k 1 5000 create-global-table 0k add-table-entry 0k 0 0 add-table-entry 0k 1 0 create-global-table OC add-table-entry OC 0,92216 -2400 add-table-entry OC 0,92216 12898.7055 create-global-table PC add-table-entry PC 0,032 -2400 add-table-entry PC 0,032 4040 set-plot-option . s n t 10k $ Add table to plot set-plot-option . s e -1 10k d n $ Use default style: No set-plot-option . s e -1 10k l y dash $ Line type: dash set-plot-option . s e -1 10k l c fuchsia $ Line color: fuchsia set-plot-option . s e -1 10k m y none $ Marker type: none set-plot-option . s e -1 10k l h 1 $ Line thickness: 1 set-plot-option . s m -1 10k 10k $ rename plot set-plot-option . s n t 5k $ Add table to plot set-plot-option . s e -1 5k d n $ Use default style: No set-plot-option . s e -1 5k l y dash $ Line type: dash set-plot-option . s e -1 5k l c fuchsia $ Line color: fuchsia set-plot-option . s e -1 5k m y none $ Marker type: none set-plot-option . s e -1 5k l h 1 $ Line thickness: 1 set-plot-option . s m -1 5k 5k $ rename plot set-plot-option . s n t 0k $ Add table to plot set-plot-option . s e -1 0k d n $ Use default style: No set-plot-option . s e -1 0k l y dash $ Line type: dash set-plot-option . s e -1 0k l c fuchsia $ Line color: fuchsia set-plot-option . s e -1 0k m y none $ Marker type: none set-plot-option . s e -1 0k l h 1 $ Line thickness: 1 set-plot-option . s m -1 0k 0k $ rename plot set-plot-option . s n t OC $ Add table to plot set-plot-option . s e -1 OC d n $ Use default style: No set-plot-option . s e -1 OC l y dash $ Line type: dash set-plot-option . s e -1 OC l c "indian red" $ Line color: fuchsia set-plot-option . s e -1 OC m y none $ Marker type: none set-plot-option . s e -1 OC l h 1 $ Line thickness: 1 set-plot-option . s m -1 OC OC $ rename plot set-plot-option . s n t PC $ Add table to plot set-plot-option . s e -1 PC d n $ Use default style: No set-plot-option . s e -1 PC l y dash $ Line type: dash set-plot-option . s e -1 PC l c "indian red" $ Line color: fuchsia set-plot-option . s e -1 PC m y none $ Marker type: none set-plot-option . s e -1 PC l h 1 $ Line thickness: 1 set-plot-option . s m -1 PC PC $ rename plot $$************************************************************************************************** *************************************** EXAMPLE 3 FINISHED ***************************************** **************************************************************************************************$$