Variety of different constitutive models and homogenisation approaches, Fast spectral solver, Free and open-source, Integrated into commercial Finite Element Method solver, Pre- and post-processing tools
An Add-on Module to Thermo-Calc used for modeling multicomponent diffusion-controlled transformations. The software is based on the numerical solution of the multicomponent diffusion equations and the CALPHAD approach.
Special features
Emphasis during development has been on linking fundamental models to critically assessed thermodynamic and kinetic data in order to allow the diffusion simulations to be performed with realistic conditions on alloys of practical importance. As a result, the program is very general and it is primarily the access to thermodynamic and kinetic data that determines if a problem can be simulated or not.
All-electron, Full-Potential, Local-Orbital electronic structure code with fixed atomic-like basis set, designed for easy handling, high accuracy, efficiency, and stability of the numerics (up to 300 atoms on single-CPU machines)
Special features
Relativistic effects in four variants (non-relativistic, scalar relativistic [two variants], full relativistic [four component Dirac]); optimization of atomic positions via calculation of forces for non-relativistic and scalar relativistic modes; variable quantization axis in the case of full relativistic spin polarized calculations.
LSDA+U and GGA+U for two different functionals (around mean field and atomic limit) and for two different projections, in all four relativistic modes; orbital polarization correction in spin-dependent and spin-independent variants
Fixed spin moment calculations for all four relativistic modes.
All 230 space groups implemented
Further features:
Finite nuclei
Charged systems: virtual crystal approximation, jellium, and molecular charge
Open core calculations for 4f systems or simulation of core holes
Calculation of optical spectra (not in full relativistic mode)
De Haas – van Alphen module
Scaling of the exchange field ("LSDA•x")
Band structure plots on symmetry lines, including so-called fat bands (band weights)
Topological insulators: Z2 invariants for all systems
Weyl semi metals: determination of Weyl points
Band-unfolding for the interpretation of ARPES data
Projected densities of states with variable quantization axis
Molecular-orbital projected density of states and band weights; - Wannier function module (maximally projected Wannier functions)
Calculation of surface states from Wannier models;
Module pyfplo for scripting and input manipulation
Module Xfplo (visualization of structures and Fermi surfaces; structure and symmetry manipulation; cif importer; display of Wannier functions and grid output functions)
An Add-on Module to Thermo-Calc used to model precipitation kinetics in multicomponent and multi-phase systems. The program treats concurrent nucleation, growth/dissolution, and coarsening under arbitrary heat treatment conditions in multicomponent and multi-phase systems using Langer-Schwartz theory and the Kampmann-Wagner numerical approach.
Special features
The program is a relatively general tool for making precipitation simulations. As long as the fundamental model assumptions are met, it is primarily the access to thermodynamic and kinetic data that determines if a problem can be simulated or not.
A Python™ language-based API used to couple Thermo-Calc calculations with other software programs. Built in Python™, it gives Thermo-Calc users access to many other programs, such as numerical packages like NumPy, SciPy, and TensorFlow, which can be used in combination with Thermo-Calc calculations. Can be used from within Jupyter notebooks or comparable interactive Python™ consoles.
Special features
Can be used to develop custom Property Models for use in Thermo-Calc. These allow users to customize Thermo-Calc to their own modeling needs.
An interface from Thermo-Calc to the commonly-used MATLAB® software for scientific and engineering computing. The kit is ideal for fast realization of ideas and visualization of results during research and development activities.
Special features
Uses intelligent code completion
Guides users through the process of setting up the simulation, making it easy to learn and minimizing errors
General purpose thermodynamic calculation software which includes several built-in calculators that allow for a wide range of thermodynamic and property calculations, including phase diagrams, property diagrams, Scheil solidification simulations, and more.
Special features
Over 40 thermodynamic and properties databases available for multicomponent materials, allowing for a broad range of materials applications.
An API for accessing Thermo-Calc that is designed for time-critical, computationally intensive application software that is most likely but not necessarily written in Fortran.
Special features
Includes a collection of Fortran subroutines and functions supplied in the form of a DLL (Dynamically Linked Library). C functions are available matching all the Fortran subroutines in order to facilitate users who wish to program in languages other than Fortran.
Atomic-scale first-principles solver for solids and molecules. Suitable for both close-packed and open systems, allows for full lattice relaxation. Limitations: pseudopotential, multicomponent systems, paramagnetism.
