$$************************************************************************************************** ************************************** GENERAL INFORMATION ***************************************** **************************************************************************************************** Script for effect of microstructure and conditions (Part 1) according to Tutorial 15. The following contents will be covered: - Choice of nucleation model - Diffusivity in precipitates - Nucleation sites for the precipitate phase - Microstructural parameters of the precipitation domain The Fe-Cr-C system forms the basis of many industrially useful alloys. The aim of this and Tutorial 16 is to produce a simulation of the precipitation behaviour in a Fe-10Cr-0.1C (wt.%) alloy during heat-treatment at 600C. This involves considering several aspects, such as the chemical compositions of nuclei, the microstructural sites on which nuclei form, and the density of these sites in the microstructure under consideration. This first of two tutorials will focus on modelling the formation of the metastable cementite (Fe3C) phase, and Tutorial 16 will consider the interaction between this and the more stable phase M23C6. Database: mc_fe.tdb Author: P. Warczok Creation date: 10.11.2008 This is a script for MatCalc version 6.00 (rel 0.200) Last update: 07.02.2017 (M. Lueckl, Update for version 6.00) **************************************************************************************************** ************************************** SETUP INFORMATION ******************************************* **************************************************************************************************$$ use-module core $ Use "core" module (MatCalc uses "core" module by default anyway) new-workspace $ creates a new workspace $$************************************************************************************************** **************************************** SYSTEM SETUP ********************************************** **************************************************************************************************$$ $ verify correct MatCalc version (is accessible as internal variable) if (matcalc_version<5440008) send-dialog-string "MatCalc version must be 5.44.0008 or higher to run this script. Stopping." stop-run-script $ stop script endif $$************************************************************************************************** DATABASES, CHEMICAL COMPOSITION, SELECTED PHASES **************************************************************************************************$$ if (matcalc_version<6000000) open-thermodyn-database mc_sample_fe2.tdb $ Opens thermodynamic database mc_sample_fe2.tdb else test-exist-td-database mc_fe.tdb if(test_result==1) open-thermodyn-database mc_fe.tdb $ Opens thermodynamic database mc_fe.tdb else send-dialog-string ""mc_fe.tdb"-database not found. Please, download it from MatCalc Website" endif endif select-elements FE C CR VA $ Components: Fe, C, Cr select-phases BCC_A2 CEMENTITE M23C6 $ Phases: bcc, cementite, M23C6 read-thermodyn-database set-reference-element FE enter-composition WP C=0,1 CR=10 $ Composition: 0.1 wt.% C, 10 wt.% Cr set-temperature-celsius 600 $ Temperature 600C set-automatic-startvalues calculate-equilibrium $ Initial equilibrium change-phase-status M23C6 F S S $ M23C6 phase suspended calculate-equilibrium change-phase-status M23C6 F S C $ M23C6 phase activated calculate-equilibrium $$************************************************************************************************** NUCLEATION MODEL FOR CEMENTITE **************************************************************************************************$$ $-------------------------------- Setting up the simulation ---------------------------------------$ create-new-phase CEMENTITE P $ Cementite is defined as a precipitate phase $ Initializes the precipitate phase cementite_p0 with 25 [c]lasses set-precipitation-parameter CEMENTITE_P0 C 25 $ In the [n]ucleation section, the nucleation [s]ites are set to [d]islocations set-precipitation-parameter CEMENTITE_P0 N S D $ In the [n]ucleation section, the nucleus [c]omposition is set as [p]ara-composition set-precipitation-parameter CEMENTITE_P0 N C P create-precipitation-domain ferrite $ Creates precipitation domain "ferrite" $ "Ferrite" is defined as a matri[x] phase with bcc structure set-precipitation-parameter ferrite X BCC_A2 $------------------------------------- Loading mobility data --------------------------------------$ if (matcalc_version<6000000) read-mobility-database mc_sample_fe.ddb $ Mobility (diffusion) database: mc_sample_fe.ddb else test-exist-mob-database mc_fe.ddb if(test_result==1) read-mobility-database mc_fe.ddb $ Opens thermodynamic database mc_fe.ddb else send-dialog-string ""mc_fe.ddb"-database not found. Please, download it from MatCalc Website" endif endif $------------------------------- Graphical display of results -------------------------------------$ new-gui-window p1 set-gui-window-property . S U Y $ Use default x-axis set-gui-window-property . S T Time [h] $ Default x-axis title set-gui-window-property . S Y log $ Logarithmic scale on default x-axis set-gui-window-property . S S 1e-10.. $ Scaling limit for the default x-axis set-gui-window-property . S F 1/3600 $ Multiplication factor for the default x-axis set-plot-option . S N B F$CEMENTITE_P0 %s $ Plotting the fraction of cementite phase set-plot-option . A Y 1 T fCEM $ y-axis title create-new-plot X . $ Plotting the chromium content in the cementite precipitate set-plot-option . S N B X$CEMENTITE_P0$CR %s $ Plotting the chromium content in the cementite precipitate nucleus set-plot-option . S N B X_NUCL$CEMENTITE_P0$CR %s set-plot-option . A Y 1 T xCr $ y-axis title create-new-plot X . set-plot-option . S N B X$BCC_A2$C %s $ Plotting the carbon content in the bcc phase set-plot-option . A Y 1 T xBCC_A2, C $ y-axis title create-new-plot X . $ Plotting the number of particles of cementite precipitate set-plot-option . S N B NUM_PREC$CEMENTITE_P0 %s $ y-axis title set-plot-option . A Y 1 T Nppt [m-3] create-new-plot X . set-plot-option . S N B R_MEAN$CEMENTITE_P0 %s $ Plotting the mean radius of cementite precipitate set-plot-option . A Y 1 T Rmean [m] $ y-axis title set-plot-option . A Y 1 Y log $ Logarithmic scale on y-axis set-plot-option 1 G M X Y $ Switching on the major gridlines for x-axis for plot no. 1 set-plot-option 1 G M Y Y $ Switching on the major gridlines for y-axis for plot no. 1 set-plot-option 2 G M X Y $ Switching on the major gridlines for x-axis for plot no. 2 set-plot-option 2 G M Y Y $ Switching on the major gridlines for y-axis for plot no. 2 set-plot-option 3 G M X Y $ Switching on the major gridlines for x-axis for plot no. 3 set-plot-option 3 G M Y Y $ Switching on the major gridlines for y-axis for plot no. 3 set-plot-option 4 G M X Y $ Switching on the major gridlines for x-axis for plot no. 4 set-plot-option 4 G M Y Y $ Switching on the major gridlines for y-axis for plot no. 4 set-plot-option 5 G M X Y $ Switching on the major gridlines for x-axis for plot no. 5 set-plot-option 5 G M Y Y $ Switching on the major gridlines for y-axis for plot no. 5 $ Arranging plots in the columns with the [n]umber of columns of "2" set-gui-window-property . N 2 save-workspace Tutorial_15_setup $$************************************************************************************************** CALCULATION **************************************************************************************************$$ $-------------------------------------- Para-equilibrium ------------------------------------------$ set-simulation-parameter E 3,6e13 $ Simulation end tim[e] is set to 3.6e13 seconds $ In [t]emperature section, [i]sothermal option is chosen with 600 set-simulation-parameter T I 600 set-simulation-parameter P Y $ Tem[p]erature in Celsius start-precipitate-simulation $ Starts kinetic simulation set-gui-window-property . L $ Locking all unlocked series set-plot-option 1 S M 0 Para $ Renaming series in plot #1: #0 --> "Para" $ Renaming series in plot #2: #0 --> "XCEM, Para" set-plot-option 2 S M 0 'XCEM, Para' $ Renaming series in plot #2: #1 --> "XNUCL,CEM, Para" set-plot-option 2 S M 1 'XNUCL,CEM, Para' set-plot-option 3 S M 0 Para $ Renaming series in plot #3: #0 --> "Para" set-plot-option 4 S M 0 Para $ Renaming series in plot #4: #0 --> "Para" set-plot-option 5 S M 0 Para $ Renaming series in plot #5: #0 --> "Para" $-------------------------------------- Ortho-equilibrium -----------------------------------------$ $ In the [n]ucleation section, the nucleus [c]omposition is set as [o]rtho-composition set-precipitation-parameter CEMENTITE_P0 N C O start-precipitate-simulation set-plot-option 1 S M 1 Ortho $ Renaming series in plot #1: #1 --> "Ortho" $ Renaming series in plot #2: #2 --> "XCEM, Ortho" set-plot-option 2 S M 2 'XCEM, Ortho' $ Renaming series in plot #2: #3 --> "XNUCL,CEM, Ortho" set-plot-option 2 S M 3 'XNUCL,CEM, Ortho' set-plot-option 3 S M 1 Ortho $ Renaming series in plot #3: #1 --> "Ortho" set-plot-option 4 S M 1 Ortho $ Renaming series in plot #4: #1 --> "Ortho" set-plot-option 5 S M 1 Ortho $ Renaming series in plot #5: #1 --> "Ortho" $$************************************************************************************************** DIFFUSIVITY IN PRECIPITATES **************************************************************************************************$$ set-gui-window-property . L $ Locking all unlocked series $ Renaming series in plot #1: #2 --> "Para, faster diffusion in ppt" set-plot-option 1 S M 2 'Para, faster diffusion in ppt' $ Renaming series in plot #2: #4 --> "XCEM, Para, faster diffusion in ppt" set-plot-option 2 S M 4 'XCEM, Para, faster diffusion in ppt' $ Renaming series in plot #2: #5 --> "XNUCL,CEM, Para, faster diffusion in ppt" set-plot-option 2 S M 5 'XNUCL,CEM, Para, faster diffusion in ppt' $ Renaming series in plot #3: #2 --> "Para, faster diffusion in ppt" set-plot-option 3 S M 2 'Para, faster diffusion in ppt' $ Renaming series in plot #4: #2 --> "Para, faster diffusion in ppt" set-plot-option 4 S M 2 'Para, faster diffusion in ppt' $ Renaming series in plot #5: #2 --> "Para, faster diffusion in ppt" set-plot-option 5 S M 2 'Para, faster diffusion in ppt' $ Para-composition for cementite precipitate nucleus set-precipitation-parameter CEMENTITE_P0 N C P $ [S]pecial options, [d]iffusion in prec. is calculated from matrix diffusion with [r]atio of 0.25 set-precipitation-parameter CEMENTITE_P0 S D R 0,25 start-precipitate-simulation $$************************************************************************************************** MICROSTRUCTURAL PARAMETERS AND NUCLEATION SITES **************************************************************************************************$$ set-plot-option 1 S R -1 Ortho $ Removing "Ortho" series in plot #1 $ Removing "XCEM, Ortho" series in plot #2 set-plot-option 2 S R -1 'XCEM, Ortho' $ Removing "XNUCL,CEM, Ortho" series in plot #2 set-plot-option 2 S R -1 'XNUCL,CEM, Ortho' set-plot-option 3 S R -1 Ortho $ Removing "Ortho" series in plot #3 set-plot-option 4 S R -1 Ortho $ Removing "Ortho" series in plot #4 set-plot-option 5 S R -1 Ortho $ Removing "Ortho" series in plot #5 $ Renaming series in plot #1: #0 --> "10-12m2" set-plot-option 1 S M 0 10-12m2 $ Renaming series in plot #2: #0 --> "10-12m2" set-plot-option 2 S M 0 10-12m2 $ Renaming series in plot #2: #1 --> "nucl_10-12m2" set-plot-option 2 S M 1 nucl_10-12m2 $ Renaming series in plot #3: #0 --> "10-12m2" set-plot-option 3 S M 0 10-12m2 $ Renaming series in plot #4: #0 --> "10-12m2" set-plot-option 4 S M 0 10-12m2 $ Renaming series in plot #5: #0 --> "10-12m2" set-plot-option 5 S M 0 10-12m2 $---------------------------------- Dislocation density 1e14 --------------------------------------$ $ Renaming series in plot #1: #1 --> "10-14m2" set-plot-option 1 S M 1 10-14m2 $ Renaming series in plot #2: #2 --> "10-14m2" set-plot-option 2 S M 2 10-14m2 $ Renaming series in plot #2: #3 --> "nucl_10-14m2" set-plot-option 2 S M 3 nucl_10-14m2 $ Renaming series in plot #3: #1 --> "10-14m2" set-plot-option 3 S M 1 10-14m2 $ Renaming series in plot #4: #1 --> "10-14m2" set-plot-option 4 S M 1 10-14m2 $ Renaming series in plot #5: #1 --> "10-14m2" set-plot-option 5 S M 1 10-14m2 $ [S]pecial options, [d]iffusion in prec. is calculated from matrix diffusion with [r]atio of 0.01 set-precipitation-parameter CEMENTITE_P0 S D R 0,01 $ In S[t]ructure, [d]islocations, [e]quilibrium dislocation density in ferrite domain set to 1e14 set-precipitation-parameter ferrite T D E 1e14 start-precipitate-simulation set-gui-window-property . L $---------------------------------- Dislocation density 1e16 --------------------------------------$ $ Renaming series in plot #1: #2 --> "10-16m2" set-plot-option 1 S M 2 10-16m2 $ Renaming series in plot #2: #4 --> "10-16m2" set-plot-option 2 S M 4 10-16m2 $ Renaming series in plot #2: #5 --> "10-16m2" set-plot-option 2 S M 5 nucl_10-16m2 $ Renaming series in plot #3: #2 --> "10-16m2" set-plot-option 3 S M 2 10-16m2 $ Renaming series in plot #4: #2 --> "10-16m2" set-plot-option 4 S M 2 10-16m2 set-plot-option 4 A Y 1 Y log $ Logarithmic scale on y-axis $ Renaming series in plot #5: #2 --> "10-16m2" set-plot-option 5 S M 2 10-16m2 $ In S[t]ructure, [d]islocations, [e]quilibrium dislocation density in ferrite domain set to 1e16 set-precipitation-parameter ferrite T D E 1e16 start-precipitate-simulation $$************************************************************************************************** SAVING WORKSPACE **************************************************************************************************$$ save-workspace Tutorial_15