$$**************************************************************************************************
************************************** GENERAL INFORMATION *****************************************
****************************************************************************************************
Script for effect of microstructure and conditions (Part 1) according to Tutorial 15.
The following contents will be covered:
- Choice of nucleation model
- Diffusivity in precipitates
- Nucleation sites for the precipitate phase
- Microstructural parameters of the precipitation domain
The Fe-Cr-C system forms the basis of many industrially useful alloys. The aim of this and Tutorial
16 is to produce a simulation of the precipitation behaviour in a Fe-10Cr-0.1C (wt.%) alloy during
heat-treatment at 600C. This involves considering several aspects, such as the chemical
compositions of nuclei, the microstructural sites on which nuclei form, and the density of these
sites in the microstructure under consideration. This first of two tutorials will focus on modelling
the formation of the metastable cementite (Fe3C) phase, and Tutorial 16 will consider the
interaction between this and the more stable phase M23C6.
Database: mc_fe.tdb
Author: P. Warczok
Creation date: 10.11.2008
This is a script for MatCalc version 6.00 (rel 0.200)
Last update: 07.02.2017 (M. Lueckl, Update for version 6.00)
****************************************************************************************************
************************************** SETUP INFORMATION *******************************************
**************************************************************************************************$$
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