The scientific tool box for enjoyable computational materials engineering © MatCalc (2011)
 
 
 
 
 
 
 
 
   
 
   

Download MatCalc

For evaluation and educational purpose, a free version of MatCalc is available. It has all the features of the full version, but it is limited to maximum three components. You can download this version together with a small thermodynamic sample database for fe-base materials:

 

Download ...
OS files
Windows MatCalc 5.43.1016 from 2011-08-08
Linux MatCalc 5.43.1016 from 2011-08-08
Mac OSX

MatCalc 5.43.1016 (Intel) from 2011-08-08

  *** Install_MatCalc_read_me.rtf ***
Utilities MatCalcDistributions.xls, ...

 

archived:

Windows: MatCalc 5.42.1006 from 2011-01-17
Windows: MatCalc 5.41.1000 from 2010-11-03
Windows: MatCalc 5.40.1000 from 2010-06-17
Windows: MatCalc 5.32.1003 from 2010-02-04
Windows: MatCalc 5.31.1005 from 2009-09-25
Windows:
MatCalc 5.30.1090 from 2009-08-04
Linux: MatCalc 5.42.1006 from 2011-01-17
Linux: MatCalc 5.41.1000 from 2010-11-03
Linux: MatCalc 5.40.1000 from 2010-06-17
Linux: MatCalc 5.32.1003 from 2010-02-04
Linux: MatCalc 5.31.1005 from 2009-09-25
Linux:
MatCalc 5.30.1079 from 2009-06-09
MacOS 10.4:
MatCalc 5.42.1006 (Intel) from 2011-01-17

MacOS 10.4: MatCalc 5.41.1000 (Intel) from 2010-11-03

MacOS 10.4: MatCalc 5.40.1000 (Intel) from 2010-06-17

MacOS 10.4: MatCalc 5.32.1003 (Intel) from 2010-02-04

MacOS 10.4: MatCalc 5.31.1005 (Intel) from 2009-09-25

MacOS 10.4: MatCalc 5.23.1016 (universal binary, no Qt framework!) from 2008-06-30

 

Instructions: Download the installation file to your computer. Unpack (Linux and Mac) and use standard installation procedure for your platform. In case of problems, please contact Ernst. Have fun ...

 

Snapshots/previews:

These MatCalc versions are currently under development and you should be warned that they can be unstable. Download and install only if you want to test the new features of these releases. Latest snapshot is: preview version MatCalc 5.44.0017 for Windows (2011-10-29) and MatCalc 5.44.0005 for Mac (2011-09-08). This is a beta version of MatCalc containing some bug fixes and several new (visible and hidden) features :-). It might be potentially unstable.

See next section for new features (if applicable). If you are customer of MatCalc and want to test on other platforms, please contact Ernst.

 

 


What's new ...


version 5.43.1016: online 2011-08-08

- implemented LIST_INTERNAL_VARIABLES command to display all internal variables and constants.

- started functionality for storing two-dimensional arrays. Use CREATE_GLOBAL_ARRAY and SET_ARRAY_VALUE to fill the array. This feature is not yet completed, will be finished in the next release.

- added kB for Boltzmann constant.

- fixes a few more bugs.

version 5.43.1013: release candidate 2011-07-14 (Windows)

- fixes a few more bugs.

- implemented functionality to create composition set phases. These phases are selected from a parent phase and can have different constituents then. This functionality replaces the 'simple' functions that have been implemented into our databases recently. With the new functionality, it is much more convenient and flexible to create these simple phases. You can use this functionality in the GUI version, phase status dialog and 'Create...', then selection of 'composition set', or via the command 'CREATE_NEW_PHASE' and selection of 'c' for composition set.

- The 'simple' phases, i.e. the reduced composition sets that are implemented in the mc_fe database, will be removed in the future database versions, because this functionality is entirely replaced by the 'composition set' feature described in the item above.

- a few more functions that will be announced later.

version 5.43.0005: beta version 2011-03-14 (Windows+Linux)

- fixes several bugs in the precipitation kinetics module (heat treatments).

version 5.43.0001: beta version 2011-02-17 (Windows+Linux)

- MatCalc databases now contain comments describing the individual phases in more detail, and a 'relevance' parameter, which is used to sort the phases in the database dialog according to this parameter. This makes it much easier to find and select the relevant phases from the phases list. This functionality works only with the latest database versions. Please ask MatCalc support if you want to use them

- The treatment of excess vacancies has been extended. Excess vacancies can be generated/annihilated at dislocation jogs, grain boundaries and Frank loops. In addition, a simple model is now implemented to account for deformation-induced vacancies. At present, the routines are in the test stage. A corresponding article describing the new models has occurred in Acta Materialia (2011).

- First (limited) functionality for implementing deformation into MatCalc simulations. This is presently for test purpose only and will be released in one of the forthcoming versions. It is possible to define a global strain rate for the simulation either as a global strain rate or selectively for heat treatment segments. The latter is a perfect way of simulating the influence of deformation on the precipitation kinetics.

- Fixed a bug in the Linux version, where the simulation got stuck in heat treatment segments under certain conditions.

version 5.42.1016: snapshot 2011-02-04 (Windows)

- Added functionality to copy and export plots and entire frames to SVG format. Graphs can now be saved in .svg files and opened and edited in programs such as CorelDraw (commercial) or Inkscape (open source, all platforms). This is extremely convenient when tryiing to create professionally-looking diagrams.

- Added new commands for INPUT_VARIABLE_VALUE and INPUT_VARIABLE_STRING.

- Use CTRL+'<' and '>' to navigate through the windows of your workspace.

- The script editor now supports indentation when programming loops and for-if conditions.

- Fixed bug, where post-segment script is ignored in last heat treatment segment.

- In TTP plots, it is possible now, to merge several phases into one ttp-line. Simply set 'use_x_data_string' as a phase name and place a string of phases separated by '+' into x_data_desc, e.g., 'aln_p0+aln_p1'.

version 5.42.1008: snapshot 2011-01-17 (Windows)

- Fixed a bug in the equilibrium module causing numerical problems when searching and tracing phase boundaries.

version 5.42.1006: online 2011-01-17

- Improved treatment of shape factors in precipitation. The parameters have been modified such that selection of no shape factor brings identical results now with selection of use shape factor and sf=1.0.

- Added several template scripts.

- Fixed a bug where some variables did not display correctly after saving and loading.

version 5.42.1005: online 2011-01-10 (Windows)

- Fixed a bug in treatment of precipitation strengthening. This was unfortunately introduced in version 5.42.0005.

- Implemented logical AND ('&') and OR ('|') operators in symbolic calculation.

- It is possible now to create new phases and set phase amount in multiple selection in the phase status dialog.

version 5.42.1001: online 2011-01-10 (for MacOS+Windows)

- Fixed a problem with libraries for the MacOS installer.

- Fixed error in template scripts, where an incorrect pipe diffusion formula was entered!

- Made 'matcalc_version' a global variable to be able to access it from mcc.

- Fixed problem in numerical treatment of grain boundary precipitates. Improved numerical stability.

version 5.42.1000: online 2010-12-30

- Several new template scripts have been added to the script menu, which are perfect for creating your own scripts on this basis. I particularly recommend looking at the script templates/precipitation/low_alloy_steel/multi_stage_treatment_of_low_alloy_steel_martensite.mcs, which contains some nice programming with conditions and user interaction.

- The command STOP_RUN_SCRIPT has been implemented. It will interrupt and stop scripts.

- You can now show and hide the console window with the MOVE_GUI_WINDOW command.

-

version 5.42.0005: beta version (Windows) 2010-12-21

- Added a variable for the matrix diffusion enhancement factor in precipitation domains. This feature facilitates the implementation of effects such as deformation induced excess vacancies. The enhancement factor can be defined in the precipitation domain now, instead of defining it for each precipitate separately.

- The script menu has been entirely renewed and it contains now a selection of template scripts, that can be either run directly from the scripts menu, or opened as a template for your own easy adaptation of existing template scripts.

- Implemented a feature that restricts nucleation of precipitates to a selected precipitation domain. This is a useful feature in complex multi-precipitation domain calculations.

- The export function for plots in pdf format has been improved, such that lines are displayed thick enough for print reproduction.

- Added internal MatCalc version variable 'matcalc_version'.

version 5.41.1000: online 2010-11-03

- Implemented minimum nucleation radius in treatment of shape factors for very small precipitates. The shape factor is now maximized such as to give the heigth / thickness of the precipitate according to the minimum nucleation radius.

- implemented variables for the equivalent radius thickness and heigth. Both for mean precipitate diameter as well as particle distribution quantities.

version 5.41.0027: snapshot 2010-10-27

- We have implemented a new script editor. From the File menu and New... you can now open a script document. The corresponding editor supports syntax highlighting and the completer functionality from the console window. Try it out, a totally new script experience. You can modify the completer's behavior in the view-menu -> Completer.

- Added support for if-then functionality and logical expression. Use this new function in your formulas and expressions etc. simply with IF(condition;then_value;else_value). An example would be: SET_VARIABLE_VALUE test_var IF(T$C>1000.0;500;800). This expression would assign either the value of 500 or a880 to the variable 'test_var', depending on the result of the logical expression in the first argument. BTW: You can evaluate these expression simply by using the SHOW_EXPRESSION comman, for instan: SHOW T$C>1000.0. The result will be either 1 (TRUE) or 0 (FALSE).

- Added functionality for loops in scripts. It is now possible to use the keywords IF (condition) / ELSE / ENDIF, as well as WHILE (condition) ENDWHILE. Some example scripts can be found here and here.

- The database dialog now contains drop lists for frequently used databases.

- With this version of MatCalc, you can now assign text to string variables. They can be used in your scripts, or any other kind of application. Most important, the FORMAT_STRING_VARIABLE function, where you can use the same syntax as in the EXPORT_FILE commands to format strings in a C-like manner. The commands are all grouped in the mc_core module and <<SYMBOLIC>>.

- You can now send strings, messages etc. into the console and output window. Sometimes convenient for communication with the user or to structure the output during calculations. Use either the SEND_OUTPUT_STRING of SEND_CONSOLE_STRING commands

- Implemented two new variables HEQ_MEAN and DEQ_MEAN to display thickness and heigth of the non-spherical precipitates when using shape factors.

Implemented formula for calculation of mean precipitate distance in 2D (in the glide plane of a dislocation) used for strength evaluation. Unpublished work by B. Sonderegger. Gives most reliable results. Minor changes to previous version.

- Shape factor is now implemented in the analysis of the mean particle distance in 2D used fore strength calculations. Formula is going to be published soon. It is simple and charming. Ready to test.

- The grain boundary diffusion ratio from the matrix diffusivity has moved from the precipitate properties to the properties of the precipitation domain. Please mind that in your scripts.

- Implemented a model for the influence of pipe diffusion through dislocations on the diffusion coefficient. The diffusion coefficient will be higher by almost to two orders of magnitude if the dislocation density goes up to 1e16 m-2. This feature can be checked in the precipitation domain variable PIP_DCF$prec_domain$element.

- Rearranged command groups for precipitation domain settings. This was unfortunately necessary because this comand line menu was totally crowded with historic stuff. Your scripts will unfortunately not be compatible any longer for the set-precipitate-parameters for precipitation domains. I sincerly apologize for this inconvenience. The untangled structure should pay off, however, on a long term.

- Implemented new treatment for excess vacancy evolution according to the treatment by Fi/Svo/Koz. Vacancy evolution is now determined by the dislocation density and grain size of the parent precipitation domain. It is also possible to take into account Frank loops and annihilation / generation at these objects.

- changed treatment of upper and lower limits of thermodynamic functions. Previously, these have been ignored. Now, they are used and thermodynamic functions deliver NULL if outside the region. This can have severe consequences when performing calculations outside the validity range of the functions, particularly at temperatures below 298.16 K. *** ATTENTION ***.

version 5.40.1006: snapshot 2010-08-09

- It is possible now to assign alias names to kinetic phases. This feature is particularly convenient in complex precipitation kinetics simulations, where multiple phases and populations occur simultaneously and it becomes difficult to distinguish between them. Now you can assign depictive alias names that are displayed in the output windows and in plot legends.

version 5.40.1000: online 2010-06-17

- This version has significant improvements in calculation speed for precipitation kinetics. Also, several improvements in stability.

- Implemented a phenomenological model for treatment of precipitate coagulation (coalescence). This is treated simultaneously with LSW coarsening and can be controlled via a coalescence factor located in the phase status -> special dialog. A value of 1.0 (as by default) already shows pronounced coalescence. Try it out ...

- Rearranged output in kinetic simulations. More structured output with assorted precipitates according to phase fraction and nucleation driving force.

- Implemented the possibility of automatically saving binary files during calculations (command: SET_AUTOSAVE_FILENAME).

- Show variables now also uses scientific format in output.

- Instable_growth_warning implemented.
- Improved sorting of phases in phase summary.
- Fixed wrong formula in calculation of mean vacancy diffusion distance.
- Fixed bug in calculation of annihilated vacancies caused by precipitate growth.
- Fixed bug in duplicate and lock all series with regard to derivatives.

- Fixed a bug in kinetic module causing problems with mass balance.

- Fixed bug in treatment of post-segment scripts.

- Added support of non-Ascii folder names (e.g. Korean style folder names).

- Added a few variables helpful when tracing dislocation density, grain size and subgrain size during complex heat treatments (DDTC$domain, GDC$domain, SGDC$domain))

- Modified keyboard shortcuts for function/variables dialog access, as well as options and variables window.

- fixed bug in treatment of para-equilibrium particle dissolution.

- fixed a bug in the treatment of mechanical stresses in the nucleation driving force: The original calculations of Rene (which are the calibrations done on the many experimental data, see R. Radis and E. Kozeschnik, 'Kinetics of AlN precipitation in microalloyed steel',MSMSE 18 (2000) 055003, 16pp) have been proposing a volumetric misfit value of 0.19, which was, however, based on a code that was erroneously using twice the value of the misfit in the calculations. Sorry for this. The calculations shown in this paper can be reproduced with a 'correct' misfit value of 0.27 (0.19^2 / 0.27^2 is approx. 0.5).

- and many more ...

version 5.32.1030: snapshot (Windows: 2010-04-01, not an April joke :-))

- The script implementation in the non-GUI version now ignores GUI-specific commands. Scripts running in the GUI-version can now be run on non-Gui MatCalc without changes.

- Fixed a bug where precipitates stopped nucleating below a critical time step width.

- Fixed bug in incubation time calculation: Sometimes nucleation was suppressed or delayed.

- Fixed bug: post-segment scripts can now be programmed in scripts.

- Fixed problem with rekursive variables in non-Gui Version.

- EditBufferStates Dialog now opens with tab according to active module.

- First version of solute trapping phases in kinetic simulations implemented (pre-beta :-)

- Implemented possibility to insert segments into heat treatments (script and GUI).

- Fixed a few bugs in treatment of solute trapping phases. Runs smoothly now even in complex environments.

- Fixed a bug in treatment of wildcards in thermodynamic functions.

version 5.32.1003: online 2010-02-04

- We have launched a new MatCalc feature, providing you with information on new developments / features and upcoming events. Dates for training and workshops will be posted in this stream in addition to the information on our web site. This information is distributed from our web server.

- MatCalc now checks the server for new software releases each time you start MatCalc. You will be prompted if new versions are available for download. With just a click you can start the download process.

- A new phase type has been implemented, which is suitable for treating Cottrell atmospheres. With this feature, carbon trapping at dislocations during heat treatments after severe deformation or martensite formation can be treated.

- The treatment of quenched-in vacancies has been considerably extended. You can now use the 'automatic' feature for calculation of the mean vacancy diffusion distance. This quantity is evaluated as the weighted mean of the dislocation density given as 1/sqrt(ro) and the mean 3D-distance between precipitates. Moreover, it is possible now to allow for an annihilation of quenched-in vacancies in proportion to the volume change during growth and dissolution of precipitates. A new parameter has been introduced in the special tab of the phase status dialog, which defines the proportion of vacancies annihilated or immobilized as compared to each atom added or removed from the precipitate.

- It is also possible now to define a volume fraction of precipitate that can capture vacancies during growth and release them again on shrinking.

- This version contains several bug fixes for the previous 5.31.1005. It also contains a few new nice features as described below.

- Improved treatment of global chemical potentials.

- The module for evaluation of precipitation strengthening and strength evolution has been revised entirely. Several new parameters are implemented and some old ones have become obsolete. We are in the stage of testing this module, so please be patient until documentation becomes available. We are almost in the stage of releasing it.

- Bug in the treatment of anti-ferromagnetic phases has been solved.

- It is possible now to create user-defined GUI frame windows and plots. This feature is implemented in the form of scripts, which are searched for in the folder 'path_to/matcalc/scripts/frame_scripts/'. Some examples of how to use this feature are provided. Very nice feature! :-)

- The matrix diffusion enhancement factor option in the special tab of the phase status dialog has been split to allow for separate values for interstitial and substitutional parameters.

- Efficiency factor in treatment of structural vacancies works correctly now.

- *** Warning *** Some rearrangement of variables in the command-line interface (scripts) was unfortunately necessary. Some options are renamed in the set-precipitation-parameter command.

- Two new commands can now be used to save MatCalc results also in the non-GUI version (e.g. mcc or libraries) without workspaces. This is particularly important if you run MatCalc on server machines in the background and you want to save results before you quit MatCalc from within a script after a lengthy simulation. The commands are WRITE_BINARY_FILE and READ_BINARY_FILE.

 

version 5.31.1005: online 2009-09-25

- This version represents a major version change from 5.30.xxxx to 5.31.xxxx. The most important changes are listed below.

- A new category of variables has been introduced denoted as GBB variables (Generalized (nearest-neighbor) Broken Bond) from the model published in [B. Sonderegger and E. Kozeschnik, „Generalized nearest neighbor – broken bond analysis of randomly oriented coherent interfaces in multi-component fcc and bcc structures“, Metall. Mater. Trans., 40A (2009) 499-510]. The most important of those is the Calculated Interfacial Energy (CIE) for planar, sharp interfaces and the atomic pair interaction parameters LIJ_INTER$El1$El2.

- The GBB variables can now be used without taking magnetic interactions into account. In order to conserve compatibility with previous version, a new phase flag has been introduced which takes into account magnetic effects in GBB quantities just as before: By default, Phase status-> flags -> GBB variables without magnetic contribution is not set. *** WARNING *** use this feature with some caution!

- There was some restructuring in the variables categories in general.

- The evaluation of precipitation strengthening has been improved by taking into account a critical coherency radius under which precipitates are cut and above which precipitates are bypassed by dislocations. New variables are available to facilitate evaluation of strengthening based on user-defined functions incuding the total number and mean radius of precipitates above and below the critical coherency radius.

- Plots can now be exported into pdf files as the are, that means with correct font sizes etc.

- It is possible now to define a log file, which traces the output window during your calculation and operation. Use the command SET_LOG_FILE with enabled/disabled.

- The script menu has been extended and modified. It is possible now to quickly access user-defined and pre-defined scripts, which appear in the new 'script' menu. This menu displays scripts that are placed in the scripts/script_menu folder. These options are helpful, for instance, for quickly creating and arranging windows that are frequently used.

- The RMB menu options 'Copy & close' and 'Execute & close' are now working correctly in the' command-history window. These functions are convenient for developing scripts or execute commands from the command history.

- A bug in the execution of post-segment-scripts in the heat treatments has been corrected.

- The output message during precipitation calculations for '*** warning: *** error calculating maximum driving force (22x)' and '*** info: performed growth correction (17x) ***' are now displayed in grouped manner to increase readability of precipitation simulation output.

- The commands for defining stepped calculations for T0-calculus in the MatCalc console are implemented now.

- The treatment of interfacial energies has been slightly modified to eliminate the influence of the precipitate phase fraction.

- ...

-

- This version contains several bug fixes from previous versions.

version 5.30.1090: online 2009-08-04

- This version contains bug fixes for version 5.30.1086.

version 5.30.1086: snapshot for windows 2009-06-26

- This version contains bug fixes for version 5.30.1076.

version 5.30.1076: online 2009-05-11

- This version contains several bug fixes for previous snapshots, particularly 5.30.1061 !!!.

- The incubation time models other than 'interface control' have been omitted. Have caused some trouble. 'interface control' is the classical one.

- I have fixed the bug in the display of size distributions again. Programmer's chaos :-)

- Precipitation simulations now also possible with order/disorder phases. No more crashes on loading diffusion data.

- A treatment of excess structural vacancies is now implemented to account for phenomena such as quenched-in vacancies. These can be taken into account in calculation of diffusion coefficients in the matrix phase.

- The thermodynamic database has been extended to incoporate the enthalpy of vacancy formation. From this quantity, the temperature and composition dependent equilibrium vacancy concentration is calculated. This quantity is used in the excess structural vacancy treatment of diffusion in the precipitation kinetics module.

- The databases mc_sample_fe and mc_steel.tdb now contain some data for enthalpies of vacancy formation.

version 5.30.1053: online 2009-02-13

- This is a bug fix release for 5.30.1018 and 5.30.1041 and also 5.30.1050/1051!!! (Last one had problems with loading old files. If you have versions 1050/1051, immediately upgrade, otherwise could experience problems opening your files again). Lots of small improvements and lots of new features in the undocumented modules :-)

- Edit table values: The dialog has not worked properly on Mac. Export and import as well as copy and paste with e.g. Excel should work now.

- Important application of this feature is the input of pre-defined precipitate distributions. You can download a simple Excel file (MatCalcDistributions.xls) which helps you define Normal, Log-Normal and LSW distributions. Simply copy and paste radius and number density into MatCalc and enjoy ...

- I have found a bug in the display of size distributions. Fixed.

- Copy data from precipitate distribution graphs works correctly now. Copies each bar value only once.

- Added and modified some of the MatCalc internal variables. Added configurational entropy.

- Fixed a bug in the calculation of interfacial energies.

- Additional support for ordered phases. A new version of mc_steel is available, including S and a revision of the Al-Fe-Ni system. See database page for more info.

 

version 5.30.1018: online 2008-11-27

- This is a bug fix release for 5.30.1004. Lots of small improvements and lots of new features in the undocumented modules :-)

- Global chemical potentials for stoichiometric phases have been implemented for many phases not yet captured before. Full release will come later this year, probably with a further version change to 5.31. Let's see ...

version 5.30.1004: (snapshot Windows) online 2008-10-24

- Major reason is that a new model for calculation of interfacial energies has been implemented, which takes into account the curvature of the precipitate. This feature is particularly important in the nucleation stage. It is now possible to make precipitation kinetics simulations with all relevant input parameter being calculated from the thermodynamic and mobility databases. This feature replaces the changes announced in 5.23.1036.

- It is also possible now to take into account correctly elastic stress contributions during the nucleation stage.

- The local help files are synchronized with the latest version of the online help files. So you can access help without internet connection.

version 5.23.1036: (snapshot Windows) online 2008-09-04

- There have been some problems on Windows with the Installer. We have moved to another one, which delivers a self extracting executable. Much more transparent now waht happens compared to the former Microsoft .msi version.

- The nucleation model has changed and has 75% of the value of the planar interfacial energy now as default. This represents the size correction for small precipitates in the nucleation stage. The value has proven to be a reasonable first estimate. A full derivation of the size correction factor is underway and will be published soon.

- The version is now consistent with the new online help for version 5.23.1024 and up.

version 5.23.1016: online 2008-06-30

- This version contains numerous bug fixes. I have been rather busy and working a lot on the code.

- The grain boundary diffusion geometry model has been further developed. Grain boundary diffusion is now fully taken into account (see phase status -> special tab). Parameter studies are on their way and we will report soon on the results. The grain boundary diffusion coefficient factor has only effect in the new grain boundary diffusion geometry model. Random distribution, classical diffusion geometry is not affected.

- Stability improvements. Particularly for long simulation times.

 

2008-04-24: MatCalc application

- A new application example ('Welding of 9% Cr steel'), demonstrating the use of the new heat treatment functionality has been published by Ivan Holzer. Please see the online help -> application section or click here. The example also contains a downloadable script file for simulation setup.

version 5.23.1002: online 2008-04-23

- MatCalc now comes also with a non-GUI version (mcc in contrast to mcg). This makes it possible to run MatCalc very fast in script mode without extra load of a GUI.

- A new possibility to export variables and buffer content into export files in ascii format has been implemented. The functions are available on the command line level. You can download script files for MatCalc GUI (mcg) and MatCalc command line (mcc).

- MatCalc command line input as well as commands in scripts can now be bracketed with 'text' or "text". For instance, command could read SHOW_EXPRESSION " 2 * 23^2 + 4". Previously, blanks have been interpreted as end of input.

- The heat treatment functionality has been extended. It is possible now to copy heat treatments. Moreover, heat treatments now have variable store intervals for your calculation, which makes it easy to control the density of stored results wherever needed.

version 5.22.1018: snapshot for windows online 2008-04-03

- MatCalc 5.22 has a slightly new outfit. The GUI has been renewed and additional functionality has been added.

- The most important thing is that precipitation simulations are now controlled via heat treatments. A heat treatment editor is provided, where even complex simulations can easily be defined in terms of individual segments. In these segments, one can define the precipitation domain, can add individual scripts and enter all possible settings. Really a must for kinetic simulations.

- The sample databases have been improved in some parts. For customers: An extended database for steels has been developed recently, which contains significantly improved data for many micro-alloying precipitates.

- MatCalc is now also available in a pure command line oriented version without GUI. This is a nice tool if you want MatCalc to perform simulations in script mode and call it the software many times from external programs. You can also get libraries to use MatCalc from within your own code. A corresponding example can be found in the Online help - application section of this web site. If you need this feature, please contact Ernst.

- Some useful export functions have been added: It is possible now to export plots in pdf format.

- There is many more new stuff added, simply try it out and have fun.

version 5.21 (release 1): online 2007-10-02

- The two sample databases ('mc_sample_fe.tdb', 'mc_sample_fe.ddb') have been revised. The version number of both databases is now 1.02. A few typing errors in the thermodynamic database have been corrected. In the diffusion database, some of the parameters have been replaced by the assessment of Friedberg et al. (J. Friedberg, L.-E. Törndahl and M. Hillert, Diffusion in Iron, Jernkontorets Ann., Vol 153, 263-276, 1969). These data give much more consistent results compared to the individually assessed parameters in version 1.01.

- A new variable has been introduced (PD_ATOMS) to display the number of atoms in a precipitate (variable can be found in the 'precipitate distribution' category).

- The 'automatic' value for the interfacial energy is now computed using a new value for the structural factor and taking into account the magnetic contribution. By this, the predicted value for the chemical part of the interfacial energy changes to 20-50% higher values compared to the previous values from version 5.20.6. If you want the same behaviour for your precipitation simulations in the new version 5.21.1, you can enter the expression 'CIE$@*0.75' for the interfacial energy. This will be identical to the previous calculation in terms of the structural factor. If you want to modify the settings for the magnetic contribution, you can do so in the phase status settings.

version 5.20 (release 6): online 2007-09-07

- This version contains a new thermodynamic and diffusion sample database ('mc_sample_fe.tdb', 'mc_sample_fe.ddb') . The parameters of these databases have been collected from available literature data in the course of a summer project. If you find errors or if you know improvements of the data contained in these databases, please let me know and I will incorporate them.

- The previous IWS_steel databases are no longer available.

snapshot/preview version 5.20 (release 2): online 2007-05-29

- This version contains a major upgrade in the microstructure simulation module. It is now possible to carry out multi-component diffusion simulations on a spatial arrangement of cells. Currently, this functionality is only accessible via the MatCalc console. Below are simulation results for Larry Darken's famous uphill diffusion experiment from 1949 [L. S. Darken: "Diffusion of carbon in austenite with a discontinuity in composition", Trans. AIME, 180, (1949) 430-438].

 

 

You can download the script for simulation of the famous Darken experiment.

 

- It is also possible now, to perform simulations with simultaneous diffusion and precipitation using the simplifying assumption that, in each cell, the precipitate phases and the matrix are in local equilibrium. This type of simulations has already been possible in (much!) earlier versions of MatCalc (see ref. [ E. Kozeschnik, P. Pölt, S. Brett and B. Buchmayr: „Dissimilar 2.25Cr-9Cr and 2Cr-0.5CrMoV steel welds: I. Characterisation of the weld zone and numerical simulation“, Sci. Techn. Weld. Join., 2002 , 7 (2), 63-68]). It has now been re-implemented in advanced form. A very simple example for this type of simulation for a dissimilar weld is given below.

 

 

You can download the script for simulation of simultaneous diffusion and precipitation in dispersed systems.

 

- The command CREATE_PRECIPITATE_DOMAIN has been renamed to CREATE_PRECIPITATION_DOMAIN for better consistency.

 

version 5.14 beta 6: online 2007-03-30

- The new diffusion field geometry model for grain boundary precipitates has been implemented. This new model is used if only 'grain boundary' is selected as nucleation sites for the precipitate. WARNING: the simulation results will differ compared to previous versions, if you use grain boundary precipitates. Note the strong dependence of the results from grain size. Whether or not MatCalc uses this new feature is indicated in the new text field in the nucleation tab of the phase status dialog.

 

diffusion geometry of original treatment <-> grain boundary precipitation geometry. Diffusion fields indicated by grey areas.

 

The theoretical background of the model is going to be published soon.

 

- some bugs have been fixed (and probably some more introduced :-) and performance has been improved.

version 5.13 beta 16: online 2007-01-12

This is the reference version for this What's new section


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last update: 2010-09-20-koze