Software

PandatTM - An integrated computational tool developed on the basis of the CALPHAD (CALculation of PHAse Diagram) approach for multi-component phase diagram calculation and materials property simulation. It has a robust thermodynamic calculation engine, a friendly graphical user interface, and a flexible post-calculation table editing function which allows user to plot variety types of diagrams. The software is designed to create a working environment that allows variety of calculation modules be integrated in the same workspace. It currently includes four modules: PanPhaseDiagram (phase diagram and thermodynamic property calculation), PanPrecipitation (precipitation simulation), PanDiffusion (diffusion simulation) and PanOptimizer (property optimization).

The integrated workspace of Pandat software package

Basic Functionalities of PandatTM Software

  • Phase diagrams: isotherm, isopleth, phase projection for an n-component system, stability diagram, 3D phase diagram, pseudo-binary section, pressure diagram
  • Property contour diagrams: contour diagrams for thermodynamic properties, physical properties, etc. 
  • Phase equilibria: stable and metastable phase equilibria
  • Phase properties: amounts and compositions of phases, phase transformation temperatures
  • Solidification: solidification path and heat evolution using the Scheil and Lever-rule models 
  • Thermochemical properties: enthalpy of formation, activity, partial pressure, partial molar properties, excess properties, driving force 
  • Thermophysical properties: molar volume, density, surface tension, and viscosity
  • Special properties: magnetic transition, second order phase transformation, zero-phase-fraction lines, reaction equations, spinodal decomposition curve, and electrical conductivity
  • HTC: High-throughput calculation and data mining of user-defined properties
  • Mobilities and diffusivities: self, tracer, chemical, and inter-diffusivities
  • PanOptimizer: optimization of model parameters of thermodynamic, thermophysical, and kinetic properties 
  • PanPrecipitation: simulation of precipitation kinetics during heat treatment processes, such as evolution of particle number density, average particle size, particle size distribution, yield strength and hardness 
  • PanDiffusion: one-dimensional diffusion simulation of time evolution of composition profile, phase volume fraction and phase composition of diffusion couples  
  • PanEngine API: dynamic-linked library that can be integrated with user’s in-house code to create custom applications such as solidification, heat-treatment, casting, welding, corrosion, and phase field simulation 

Pandat software architecture

PanPhaseDiagram
PanPhaseDiagram: Calculation of phase equilibria and thermodynamic properties  Stable and metastable phase equilibria  Phase stability, phase amount and phase composition  Solidification simulation by Scheil model and Lever rule  Phase transformation temperature, such as liqu..
PanOptimizer
PanOptimizer: Optimization of model parameters Thermodynamic model parameter optimization Kinetic model parameter optimization   Figure 1: Comparisons between calculated results and experimental data before the optimization Figure 2: Comparisons between the calculated results and the ex..
PanPrecipitation
 PanPrecipitation: Simulation of precipitation kinetics during heat treatment process Concurrent nucleation, growth/dissolution, and coarsening of precipitates Temporal evolution of average particle size and number density Temporal evolution of particle size distribution Temporal evolution of vo..
PanDiffusion
PanDifffusion provides a rich variety of applications including diffusion couple, homogenization, carbonization, phase transformation, particle dissolution, and so on. The boundary condition and geometry of simulation can be easily set for any applications. New Features of PanDiffusion Module Carbonization simulat..
PanEngine API
PanEngine API is a dynamic linked library (dll) which can be linked with user’s in-house codes to create customized applications PanEngine API is a dynamically linked library (DLL) for multi-component thermodynamics and phase equilibrium calculations. It has an application program interface (API) for a user's cu..
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