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

What is MatCalc?

MatCalc stands for ‘Materials Calculator’ and it is a software package for computer simulation of the kinetics of microstructural processes. Some of the features of MatCalc are:

Standard thermodynamic and diffusion databases (CALPHAD)
Equilibrium and Non-Equilibrium thermodynamics
Microsegregation simulation (Scheil-type)
Multi-component precipitation kinetics
Heat treatment of complex materials
...


Thermodynamic Equilibrium

Unconstrained and constrained equilibrium calculations
Ortho- and paraequilibrium phase diagrams
Scheil-Simulations with/without back-diffusion
Thermo-physical properties (Cp, enthalpy ...)

 


Precipitation Kinetics

The MatCalc precipitation kinetics module is based on a new model for the evolution of precipitates in multi-component, multi-phase environments. Some of the highligths of this new approach are ...

No limitation in the number of elements, phases and precipitates, i.e. robust numerical solutions in complex systems.
Simulation of various types of kinetic problems, such as precipitation sequences during heat treatments, etc.
Simulations of the evolution of precipitate distributions and chemical composition of the precipitates during growth and dissolution.

 


Microstructure Simulation

The MatCalc microstructure simulation module combines spatial effects of long-range diffusion with local precipitation simulation or equilibrium analysis. Some of the highligths of this new approach are ...

No limitation in the number of elements, phases and precipitates, i.e. robust numerical solutions in complex systems.
Simulation of various types of kinetic problems, such as precipitation sequences during heat treatments, etc.
Simulations of the evolution of precipitate distributions and chemical composition of the precipitates during growth and dissolution.

 


Lattice Monte Carlo

The MatCalc Monte Carlo module allows for the simulation of vacancy assisted diffusion on fcc, bcc and hcp crystal lattices. The diffusion of atoms is facilitated by the vacancy-atom exchange mechanism. With a large variety of post-processing and analysis features, this module represents a powerful tool for the study of atomistic processes. Special attention is laid on precipitation processes, where number densities and other parameters can be easily extracted from simulation states. Lattice Monte Carlo is particularly useful when studying early stages of precipitation ...

 

 


 

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