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

 Scope

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 computer-aided 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 multi-component 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, semi-solid 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. Trung-Kien Nguyen-Duc

Hanoi Advanced School of Science and Technology (HAST), Hanoi University of Technology

Tel: 09 1220 1194

Email: Địa chỉ email này đã được bảo vệ từ spam bots, bạn cần kích hoạt Javascript để xem nó.

PROGRAM

Day 1: Thermodynamic principles, phase equilibria and phase diagrams

Morning

Annie Antoni-Zdziobek, 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 multi-component 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 well-known materials like SiC single crystals or thin films.

Thermodynamic complex equilibria may allow answering to the following points:

• Stability of the deposited material
• - at given T, P for a fixed global composition
• - vs environment (crucible, atmosphere, multilayers,…)
• Questions
• Is it possible to deposit the selected material?
• Which process is the most adapted, and from which gaseous precursors?
• Is the material stable with post deposition treatment?
• Which is the expected morpholgy?

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 SiH₄/C₃H₈ 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 Fe-Cr-C 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     Thermo-Calc : 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.