Property Model Calculator

Predict and optimize properties of materials using models stored within Thermo-Calc.


The  Property Model Calculator offers predictive models for material properties based on their chemical composition. The Property Model Calculator is stored conveniently in the main console of the software and is available to all users who have Thermo-Calc 2015b or newer. 

Models

There are currently five general models available to everyone who has upgraded to Thermo-Calc 2015b or newer and a sixth model available to users who have Thermo-Calc 2017a or newer:

  • Coarsening model - calculates the coarsening rate coefficient K (m3/s) of a spherical precipitate phase in a matrix phase. 
  • Phase transitional model - calculates the point when a new phase may form by varying set conditions. The model is useful to determine melting temperature, boiling temperature or solubility limits. It returns the phase transformation temperature, or composition, depending on the varied condition. 
  • Driving force model - calculates the thermodynamic driving force for a phase. 
  • Interfacial energy model - estimates the interfacial energy between a matrix phase and a precipitate phase using thermodynamic data from a CALPHAD database.
  • Equilibrium model - calculates the equilibrium for the given conditions. Optionally define additional Function Definitions. 
  • Liquidus and solidus model - available in Thermo-Calc 2017a and newer, this model offers a fast and easy way to complete this common calculation. For example, with this model one can easily use uncertainty calculations, varying one or more conditions, and see how that affects the liquidus and solidus temperatures. 

Users can evaluate models simultaneously over a range of compositions and cross plot the results, then conduct an uncertainty analysis and plot the results as either a histogram (as shown below) or as a probability plot.  

Software Histogram

 

Calculation types

The Property Model Calculator includes five calculation types: 

  • Single - calculates a single point
  • One axis - varies a quantity on the X-axis
  • Grid - evaluates two axis variables of the selected quantities in the specified range and number of steps.
  • Min/Max - evaluates the property model(s) for all variations of the selected quantities at the given limits. The Mean field is as defined under Condition Definitions for the respective quantity. The total minimum and maximum of the model(s) results are shown in the Event log.
  • Uncertainty calculation - evaluates the property model(s) where the values of the quantities are sampled from Gaussian distributions. The Mean field is as defined under Condition Definitions for the respective quantity. The result is visualized as a histogram or normal probability plot by adding a Plot Render activity.

 

See the Property Model Calculator in Action 

 

Property Model Development Framework

In Thermo-Calc 2017a, the Property Model Calculator was upgraded so that users can now develop your own models and seamlessly integrate them into Thermo-Calc. This vastly expands what users can do with the software by allowing you to customise the software to meet your modelling needs.

Models are developed using the easy-to-learn programming language Python, and model development is possible without any additional installation using a simple editor, such as Notepad++. Users can also use a Python Integrated Development Environment to access advanced features such as debugging of the property models and autocompletion.

Models are automatically encrypted, for safe and secure file sharing.

Learn more and get started using  the step-by-step model development guide.