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Spring'17 release of ME-databases

With the release of MatCalc 6, metallurgical process engineering and simulation enters a new era. The all new version 6 of MatCalc integrates the powerful features for equilibrium and non-equilibrium thermodynamics and multi-component, multi-particle precipitation kinetics of the previous version 5.6 with compelling new features for simulation of the entire materials microstructure evolution. The present article written by Prof. Ernst Kozeschnik, the lead developer of MatCalc software, introduces to you the huge simulation potential of MatCalc 6 in the emerging field of computational microstructure evolution and introduces to you some of the valuable new capabilities of the new MatCalc 6 software package.

 

The new era of metallurgical process simulation

When familiar with the previous version 5 of MatCalc, you have certainly appreciated its powerful and versatile features for simulation of thermodynamics and precipitation kinetics in multi-component technical alloys, where MatCalc has set limits since its commercial roll out in 2004. A logical next step in the evolution of MatCalc has thus been the engagement of its capabilities in precipitation kinetics simulation with models describing microstructure evolution and phase transformation.

The new MatCalc 6 allows you to carry out simulations for simultaneous precipitation and grain growth, recovery and recrystallization. It allows you to take into account the effect of segregation of elements to crystal defects, such as dislocations and grain boundaries, and the impact of this mechanism on chemical potentials and driving forces. And it even allows you to predict the kinetics of these processes in the course of arbitrary thermo-mechanical treatment.

To meet these challenges, in the past 15 years, numerous novel theoretical approaches and concepts have been developed, all of which went into the MatCalc software and all of which are documented in over 100 scientific publications. And, finally, all of these features are accessible via a user-friendly and intuitive graphical user interface. Or, if you like it more rudimentary, also in the form of a command-line controlled version as well as libraries that you can link to your own programs utilizing the versatile MatCalc application programming interface (API). Or link MatCalc to your favorite analysis software, such as, MatLAB or Mathematica, where we offer convenient interfaces.

 

New features at a glance

MatCalc 6 brings several improvements and innovations over the previous version 5.6, which will be briefly highlighted here:

Advanced GUI features

Although based on graphical user interfaces from the very beginning, the new MatCalc 6 sets new limits in user-friendliness. Its GUI has been refurbished and it now offers features, such as, buttons to rearrange your windows inside the MatCalc canvas, buttons to zoom in and out, a navigator to scroll over your workspace easily as well as an ‘Expose’ function that allows you to quickly find and activate windows that are located behind others. And you can now look at your windows either in the classical multi-document-interface (MDI) style or enlarge each window to full size and use the tabbed mode, where you switch between windows via tabs on top of your workspace. Moreover, with only a single mouse-click, or a single keyboard strike, you can hide all sidebars and maximize the available space to display your workspace windows in optimum size.

For graphical representation of your simulation results, the MatCalc 6 GUI also offers several improvements related to plots. It is now possible to move and rearrange plots inside the frame windows, you can drag and drop plots from one frame into another or change font and line thickness of curves and axes easily from the options window.

New MatCalc console and scripting language

The old MatCalc 5 user interaction model has been entirely renewed in MatCalc 6. The former output window that has displayed calculation results and showed all interactions with the user, has been merged with the console window. All output is now displayed directly there and the output window itself has become obsolete. The console now has the additional feature that it enlarges itself when the user moves the mouse over the console window, which makes it easy and convenient to inspect and follow the simulation output while at the same time having being able to shrink the console window again by simply moving the mouse out of its canvas.

A special highlight of the new console is an all new suggestor, which displays all possible commands of the MatCalc scripting language dependent on the present location inside the command. Whereas MatCalc 5.6 gave suggestions for only the command itself, the new console guides the user through the command in all steps until the command is entered completely. And all this is done conveniently with either the mouse or the keyboard.

For those who favor organizing their simulations in the form of scripts, the scripting language has been modernized. Whereas the user had to type commands and command options in sometimes lengthy sequences of letters, which are rather hard to read, in the new language format, the input is performed in fully written terms and in overall compressed form. For instance, the previous command for setting the nucleation sites of a precipitate in the thermokinetic simulation to subgrain boundary edges has read

set-precipitation-parameter PREC_NAME_P0 n s m
 

In the new scripting syntax, the same command is

set-precipitation-parameter PREC_NAME_P0 nucleation-site=sgb-edge
 

And, of course, all of your existing scripts will continue to work with the old syntax. So you can decide yourself at which point and at which time you want to adapt your scripting style to the new form.

 

Simulation of microstructure evolution

The main improvements of MatCalc 6 over the previous version 5.6 are certainly its exciting new features for simulation of microstructure evolution in the course of thermo-mechanical treatment. These involve new models for generation and evolution of dislocation as a function of deformation, grain and subgrain growth as well as recovery and recrystallization. All of these features are closely coupled to the powerful precipitation kinetics module that you know from MatCalc 5. And in the tradition of previous MatCalc models, we only use state parameter-based formulations of the simulation problems. This puts MatCalc simulations on a sound physical basis and only input quantities that are directly founded in the corresponding metallurgical processes and physical mechanisms enter the simulation.

A central feature in the MatCalc 6 microstructure simulation approach is the model for the generation and annihilation of dislocations due to deformation. The approach is simply denoted as ‘ABC model’ because it is capable of developing the dislocation density in dependence of only a dislocation generation term and two terms accounting for dislocation annihilation accompanying dynamic as well as static recovery. The dislocation density created during deformation provides the driving force for recrystallization and directly enters the expressions for the nucleation rate of newly recrystallized grains. And of course, it also accounts for the simultaneous recovery process, which is known to have strong impact on recrystallization.

Finally, all processes of microstructure evolution are coupled to the precipitation state via the classical Zener pressure. This might slow down boundary mobility-controlled processes, such as, grain growth or recrystallization, and even bring these into a stagnant condition if the retarding (Zener) pressure exceeds the driving force term given by the defect density in the microstructure. Of course, you can account for the impact of solute drag on these processes. Try it out, you will be excited by the simulation potential inherent to these new features.

 

Simultaneous long-range diffusion and precipitation

Already in the previous MatCalc 5 versions, the long-range diffusion module has been coupled to an equilibrium simulation that allowed for the simulation of precipitate evolution simultaneously to the diffusion process. However, since the coupling has been realized only with equilibrium calculations, no information about nucleation and size evolution of precipitates has been accessible.

In MatCalc 6, the long-range diffusion module is now fully coupled with the powerful precipitation kinetics features. This allows you to simultaneously track the evolution of the diffusive mass exchange between the simulation cells as well as follow the evolution of precipitates on basis of the full MatCalc nucleation and precipitation capabilities.

And you can enjoy your diffusion simulations in 1D and 2D …

 

Fully integrated model for atomic trapping

MatCalc 6 integrates several powerful models for trapping of atoms and/or vacancies at special microstructural sites, such as attractive solutes, pairs and couples of atoms as well as dislocations, grain boundaries and precipitates.

These features enable you to perform simulations of excess vacancy lifetimes and thus, to take into account the enhanced diffusion during natural aging of Al alloys following thermo-mechanical treatments. Or to predict the segregation of carbon atoms to dislocations and subgrain boundaries in martensite in the course of quench and tempering processes in steel, with full integration of the impact of trapping on chemical potentials and solubility of elements,such as carbon, in tetragonally distorted martensite.

The full potential inherent to this new approach is yet to be explored. Stay in touch and follow or future developments and applications.

 

Tailored licensing options

The new MatCalc 6 offers a large variety of possibilities for your metallurgical process simulations. To meet exactly your needs, you can choose among various licensing options.

For those being involved in metallurgical process modeling and simulation involving thermo-mechanical treatment, the MatCalc 6 pro version is certainly the licensing model of choice. The professional version allows you to use the full precipitation kinetics functionality of MatCalc and combine it with the new features for microstructure evolution simulation, i.e., grain growth, recrystallization, recovery and atomic trapping. For those among you that perform simulations of equilibrium and non-equilibrium thermodynamics and multi-component multi-phase precipitation kinetics, the MatCalc 6 basic version is perfectly suitable. It combines the well-known features of the previous MatCalc 5.6 version with the convenient new possibilities of the new MatCalc 6 graphical user interface. And for those of you who are using MatCalc for simulations in lower-order multi-component systems, i.e., with a maximum of three elements, we offer the all free version of MatCalc 6, which provides almost all MatCalc features without any cost.

And all of this with either the free and open multi-component thermodynamic databases provided on the MatCalc web site, or professional databases offered by third parties, such as, MatCalc Engineering GmbH.

Enjoy the new era of computational materials engineering,

Ernst Kozeschnik

(March 2016)

 

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Prof. Ernst Kozeschnik
Chief Scientific Advisor
Lead developer of the software MatCalc
E-mail: This email address is being protected from spambots. You need JavaScript enabled to view it.

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