Pandat Software Training Class - CompuTherm · Pandat Software Training Class Agenda: 9:00 am –...

CompuTherm LLC – www.computherm.com

Pandat Software Training Class

Agenda:

9:00 am – 12:00 pm (CDT): PanPhaseDiagram module

1:00 pm – 4:00 pm (CDT): PanPrecipitation module

The “All_Data_Files” folder:

1: Pandat_2020_Demo_Setup.exe (Please run this file to install the

latest demo version of Pandat in your computer)

2: Pandat Training_2020.pdf (We will follow this file for the step-by-

step tutorial)

3: Others (databases, and data files will be used in this training class)


Company Background

1

CompuTherm is a spinoff company

from University of Wisconsin-

Madison, was founded by Y. A.

Chang in 1996

Develop intelligent, reliable, user

friendly computational tools for

applications in a broad field of

materials science and engineering

Work on government projects

Collaborate with industrial

companies and institutions

working on challenging programs

with potential commercial payoffs

Located at Madison, Wisconsin


Pandat Software An Integrated Platform for Materials

Design and Development

CompuTherm, LLC

8401 Greenway Blvd, Middleton, WI, USA

http://www.computherm.com

CompuTherm LLC – www.computherm.com 3

Modular Design and Integrated Workspace

PANDAT

PanPhaseDiagram

Automatic

Thermodynamic

Calculation

GUI Graphical User Interface

PanSolidification Solidification

Simulation

PanPrecipitation

Precipitation

Simulation

PanDiffusion

Diffusion

Simulation

Calculation Engines


PanPhaseDiagram Module

Databases Needed:

Thermodynamic database

What can be calculated? • Point Calculation: phase stability at a given composition and temperature

• Line Calculation: phase fraction and thermodynamic property variation with

composition or temperature

• Section Calculation: stable and metastable phase diagrams in 2D section

• Liquidus Surface and Projection: view liquidus temperature change with

composition, isothermal lines and univariant lines

• Three Dimensional (3D) Diagram: plot of diagram in 3D space

• Solidification Simulation: solidification sequence according to Scheil model

and lever rule

• Contour Diagram: plot of contours line of any available properties on a phase

diagram



• Section Calculation: stable and metastable phase diagrams in 2D section

• Line Calculation: phase fraction and thermodynamic property variation with

composition or temperature

• Point Calculation: phase stability at a given composition and temperature

X-T phase diagram

(section calculation)

Fix the T variant

(line calculation)

Fix the X variant

(line calculation)

Fix both X and T variants

(point calculation)



• 3D Ternary Phase Diagram: Triangular Prism

• Isothermal Section: Cut the triangular Prism horizontally at constant

temperature

• Isoplethal Section: Cut the triangular Prism vertically at certain direction

Isothermal section Isoplethal section



• Liquidus Surface and Projection: View liquidus temperature change with

composition, isothermal lines and univariant lines

• Three Dimensional (3D) Diagram: plot of diagram in 3D space



• Solidification Simulation: solidification sequence according to Scheil model

and lever rule



• Contour Diagram: plot of contours line of any available properties on a

phase diagram

Alloy design: select alloy composition and heat treatment temperature to

achieve a certain fraction of alpha/beta in the microstructure


Special Contour Line


Special Contour Line: Melting Temperature


Physical Property Contour Diagrams

Surface

Tension

Viscosity Electrical

Conductivity

Alloy design: select alloy composition with desired microstructure and other

required physical properties



PANDAT

PanPhaseDiagram

Automatic

Thermodynamic

Calculation



Simulation

PanPrecipitation

Precipitation

Simulation

PanDiffusion

Diffusion

Simulation

Calculation Engines


PanPrecipitation Module

Databases Needed: Thermodynamic database, Mobility database, Kinetic database

What can be calculated?

• Temporal evolution of average particle size and number density

• Temporal evolution of particle size distribution

• Temporal evolution of volume fraction and composition of precipitates

• Co-precipitation of more than one precipitates, such as and in nickel 718

• Interfacial energy estimation based on the generalized broken bond method

• Models for heterogeneous nucleation at grain boundary/edge/corner or at

dislocations

• Evolution of aspect ratio to describe the morphology evolution of precipitate

• Strengthen model to consider multiple particle size groups with weak/strong

pair coupling or bowing mechanisms


Precipitation Simulation

15

Alloy: Al-2.3Mg-6.1Zn (wt%)

Heat Treatment: aged at 160oC for 1000 hours

Microstructure Property



16

Optimization of heat treatment condition: Precipitation simulation is used to

predict the effect of ageing temperature and cooling speed on the yield strength



17

Optimization of alloy composition: Precipitation simulation is used to predict

the effect of alloy composition of the yield strength



PANDAT

PanPhaseDiagram

Automatic

Thermodynamic

Calculation



Simulation

PanPrecipitation

Precipitation

Simulation

PanDiffusion

Diffusion

Simulation

Calculation Engines


PanDiffusion Module

Databases Needed:

Thermodynamic database, Mobility database


• Time evolution of composition profile

• Time evolution of phase volume fraction

• Time evolution of phase composition

• Multiple selections of thermal history and geometry

• Carburization/Nitriding simulations

• Dissolution and homogenization simulations

• Various geometry features, such as planar,

cylinder, sphere, tube, and shell


Diffusion Simulation

20

Diffusion simulation between multicomponent Ni-based diffusion couple

IN100/IN718 heat treated at 1150oC for 1000h C.E. Campbell, J.-C. Zhao, M.F. Henry, Mater. Sci. & Eng. 407A (2005), p.135-146



21

Optimization of heat treatment condition: Diffusion simulation can be used to

optimize the temperature and time for homogenization

T=1200oC



22

Carburization of a tube with fixed environmental activity



23

Decarburization of a Fe-0.5C (at.%) alloy at 1000oC



24

Dissolution of θ-Al2Cu in Fcc (Al) matrix



PANDAT

PanPhaseDiagram

Automatic

Thermodynamic

Calculation



Simulation

PanPrecipitation

Precipitation

Simulation

PanDiffusion

Diffusion

Simulation

Calculation Engines


PanSolidification Module

Databases Needed:

Thermodynamic database, Mobility database, Kinetic database


• Secondary dendrite arm spacing (SDAS) evolution

• Microsegregation of alloying elements within the

primary matrix phase

• Amount of non-equilibrium phases in the solidification

microstructure under different cooling rates

• Consider the back-diffusion, undercooling, and

dendrite arm coarsening effects


Solidification of Mg-Al-Sn (AT) Alloys

Al and Sn microsegregation SDAS comparison

Fraction of solid

Solidification simulation of the Mg-7Al-2Sn (wt.%) alloy with

experimental measurements


Crack Susceptibility During Solidification

Al-Cu-Mg hot cracking

susceptibility maps

(a) without back-diffusion (Scheil)

(b) with back-diffusion under 100 oC/s cooling rate

(c) with back-diffusion under 20 oC/s cooling rate

(d) experimental measurements

J.W. Liu, S. Kou, Susceptibility of ternary aluminum alloys to cracking during solidification,

Acta Materialia, 125, 513-523 (2017)

1/2/ ( )MAX dT d fs


Advanced Features

Run Pandat in Console Mode

Run Pandat without GUI and facilitate the integration with a third-party

software package such as iSight or DEFORM

High Throughput Calculation

Perform thousands of calculations altogether and data mining with defined

criteria

Append Database and User-defined Properties Allow user to append a custom-made database to an original database for

various types of phase and system properties

PanDataNet

High-speed thermodynamic and phase-equilibrium calculations for direct

coupling with any calculations which need numerous thermodynamic

calculations, such as phase field and cellular automaton (CA) models


Cyclic Heat Treatment

Fe-0.02C-0.2Mn-0.1Si (wt.%)

0 40 80 120 160 200 2406

10

14

18

22

26

30

stagnant

stage

stagnant

stage

CoolingHeatingIsothermal

holding

Tim

e (p

er 11

05 c

alls

), s

Number of PanDataNet calls (105)

Without PanDataNet:

2.4×107×6×10-3 s ≈ 40 h

With PanDataNet:

(105×6×10-3 s)PanEngine+(2.4×107×0.069×10-3 s)PanDataNet ≈ 0.63 h

869.8 °C, 200 s 894.8 °C, 350 s 869.8 °C, 500 s

α

γ

C

Mn

Si

CA+PanDataNet (by D. An & M. Zhu)

40/0.6360


Pandat software was first developed by the support

of US Air Force through a SBIR project

Acknowledgement

Thank You for Your Attention

http://www.computherm.com

Date post:	15-Aug-2020
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