Deeper Understanding of Phase Diagrams Through Visualisation
Ruan Theron, Andrea Steyn, Johan Zietsman
GTT User’s Meeting
June 2019
Content
Background
Core Concepts
Binary Phase Diagrams
Ternary Phase Diagrams
Methodology
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Background
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BackgroundCurrent Projects
New process development
Process improvement and design
Failure analysis
RapidThermo aims to reduce computation time of equilibrium calculations.
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Share how we are using visualization
to improve our understanding and insight.
BackgroundPresentation Purpose
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Engineers in SA enter work place with a limited understanding of thermochemistry.
advancing through insight
Importance of 2nd law and thermochemistry to all we do.
BackgroundWhy This Matters
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Core Concepts
Core ConceptsPhase Diagrams
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• Zero fraction lines
• Phase regions
• Lever rule
Core ConceptsGibbs Free Energy Minimisation
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Gibbs energy of a system decreases in the course of spontaneous change:
ΔGsystem < 0
System with nph phases:
Gsystem =
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Binary Phase Diagram
Binary Phase DiagramsPbSn
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Phases:
FCC (F)
BCT (B)
Liquid (L)
Binary Phase DiagramsPbSn – Gibbs Energy per Phase
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Binary Phase DiagramsPbSn – Gibbs Energy per Phase
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Binary Phase DiagramsPbSn – Gibbs Energy per Phase
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Binary Phase DiagramsPbSn – Gibbs Energy Adjustment
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Binary Phase DiagramsPbSn – Adjusted Gibbs Energy
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Binary Phase DiagramsPbSn – Gibbs Energy Minimisation
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Binary Phase DiagramsPbSn – Gibbs Energy Minimisation
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Binary Phase DiagramsPbSn – Gibbs Energy Minimisation
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Binary Phase DiagramsPbSn – Gibbs Energy Minimisation
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Binary Phase DiagramsPbSn – Gibbs Energy at Higher Temperature
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Binary Phase DiagramsPbSn – Gibbs Energy at Higher Temperature
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Binary Phase DiagramsPbSn – Interactive Diagram
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Diagram can be viewed on
Ex Mente's website:
https://www.ex-
mente.co.za/pbsn-interactive-diagram
Binary Phase DiagramsCaO-Al2O3
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Phases Abbreviations
Al2O3 A
CaAl12O19 CA6
CaAl4O7 CA2
CaAl2O4 CA
Ca3Al2O6 C3A
Lime L
Slag S
Binary Phase DiagramsCaO-Al2O3: Gibss Energy Minimisation
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Binary Phase DiagramsCaO-Al2O3 – Interactive Diagram
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Diagram can be viewed on
Ex Mente's website:
https://www.ex-
mente.co.za/cao-al2o3-interactive-diagram
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Ternary Phase Diagram
Ternary Phase DiagramsAg-Au-Cu
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Ternary Phase DiagramsAg-Au-Cu T = 800°C
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Ternary Phase DiagramsAg-Au-Cu T = 1000°C
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Methodologies
Methodologies
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• Data Generation
All data was generated with ChemAppPy
• Data Transformation was conducted with Python
• Additional tools:
▪ D3 for 2D visualisation
▪ Blender for 3D visualisation
Conclusion
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We are still exploring different ways on how to visualise thermochemistry concepts
Continued work:
• 3D phase diagrams
• 4D phase diagrams
• RapidThermo
5-component (5D) accelerated equilibrium calculations
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Thank You
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