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