Deeper Understanding of Phase Diagrams Through Visualisation · 2019-07-24 · Deeper Understanding...

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