Training course on Computational thermodynamics 
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Thứ sáu, 18 Tháng 6 2010 11:48  
Training course on Computational thermodynamics:
Introduction to the Calphad method
06  09 July
2010, Hanoi, Vietnam
8th floor, Ta Quang Buu
library, Hanoi University of Technology
1 Dai Co Viet, Hanoi
In the field of materials development and optimization, the application of thermodynamics concepts by means of computational tools allows to model and analyse material behavior and complex processes. The aim of this training course is to provide a basic knowledge of computeraided thermodynamics for elaboration and use of materials.
After
a reminder of thermodynamic and phase equilibria principles, it will be shown
how thermodynamic functions are described by appropriate modelling. The Calphad (calculation of phase diagrams) approach
is a computational method that is based on the modeling of the Gibbs energy of
each phase of the system, taking into account experimental information. The
model parameters are assembled in thermodynamic databases.
It allows simulating multicomponent multiphase behavior in complex system by the calculation of the equilibrium state of the system. Various software packages for thermodynamic calculations will be presented linked with a given application. Specific examples of industrial applications (CVD and ALD processes, solidification, precipitation, semisolid processing ...) will be discussed.
The training course will consist in theoretical lectures and applications exercises.
Who should attend
Materials engineers and scientists, PhD students.
Prerequisites
 Basic knowledge in thermodynamics
and in the fields of phase
diagrams and gas/solid equilibria
 To have
already used or to be led to use thermodynamic databases
Registration information
Dr. TrungKien NguyenDuc
Hanoi Advanced School of
Science and Technology (HAST), Hanoi University of Technology
Tel: 09 1220 1194
Email:
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PROGRAM
Day 1: Thermodynamic principles, phase equilibria and
phase diagrams
Morning
Annie
AntoniZdziobek, Catherine Tassin
l Basic concepts of thermodynamics and application to phase equilibria l Binary and ternary systems l Presentation of various software packages for thermodynamic calculations (Pandat, Thermocalc)
Afternoon
:
l Tutorials : * Tabulation of thermodynamic data * Characteristic features of binary phase diagrams in terms of the relative thermodynamic stabilities of the phases involved * Isothermal and isoplethal sections, polythermal projections
Day 2: The Calphad method
The Calphad
(calculation of phase diagrams) approach is a computational method based on the
modeling of the Gibbs energy of each phase of the system. This modeling takes
into account experimental information
such as phase diagram data, crystallography, and thermodynamic properties…).
The model parameters are assembled in thermodynamic databases. It allows
simulating multicomponent multiphase behavior in complex system by the
calculation of the equilibrium state of the system.
The objectives of this
part is:
 to present the Calphad method
 to introduce the optimization with the BINGSS program
 to understand how to construct a thermodynamic
database at the Gemini2 format.
Morning
Evelyne Fischer
l Experimental analysis
l Reference state
l Thermodynamic models
l Optimization with BINGSS tool
l Thermodynamic database construction
l Files for Gemini2, use of Gemini2
Afternoon:
l Tutorials:
* Try to optimize
parameters with BINGSS, on a simple binary system, calculation of thermodynamic functions with obtained parameters, plot
results
* Creation of the FEMO
database from the published assessment, control of the database
by calculation with Gemini2.
Day 3: CVD (Chemical Vapor Deposition) and ALD (Atomic Layer Deposition) processes modeling using complex equilibria
calculations
The macroscopic modeling of CVD and ALD processes
is aimed towards linking the film properties to process parameters. The models
used are based on thermodynamic, kinetic and transport data bases and they
involve thermodynamic, kinetic and heat and mass transfer calculations which
can be interlinked.
This presentation describes specific examples
of the application of data bases and software packages to solve CVD modeling
problems arising in the growth of apparently wellknown materials like SiC
single crystals or thin films.
Thermodynamic complex equilibria may allow
answering to the following points:
Morning
Elisabeth
Blanquet
l Thermodynamic
procedure
l Process
analysis
l Database
analysis: Softwares = Coach, Factsage
l Complex equilibria calculations: Softwares = Factsage, Gemini2 l CFD (Computational
Fluids dynamics): model, phenomena and illustrations
Afternoon
:
l Tutorials : * Sublimation/condensation of SiC powders to form
SiC seeds
* CVD of SiC from the SiH_{4}/C_{3}H_{8}
precursors
Day 4: Diffusional reactions in multicomponent alloys
Morning
Catherine
Tassin
l Simulation of diffusional reactions in multicomponent alloys : the Dictra program l Conventional solidification, precipitation, solid phase transformation
Afternoon
:
l Tutorials : * Various models of solidification (Equilibrium, Scheil model or effect of back diffusion): case study : solidification paths in an FeCrC alloy * case study : thermodynamic design of alumimium alloys for semisolid metal processing
Several commercial thermodynamics software
will be used for the case studies :
è Pandat 8: The demo version is
available for free downloading at the following address:
http://computherm.com/
go to « downloads » and click on Download Pandat 8 Demo
Setup File
è ThermoCalc : The software demoversion is available for free downloading at the following address:
http://www.thermocalc.com/DEMO.php
Please fill in and submit the demo license registration form below to continue to the download page.
