I tit t f M t i l S iI tit t f M t i l S iInstitute for Materials ScienceInstitute for Materials Science
DGMDGM--CommitteeCommitteeDGMDGM CommitteeCommittee
Thermodynamics, Kinetics and Phase Relations in Thermodynamics, Kinetics and Phase Relations in MaterialsMaterialsMaterialsMaterials
Hans Jürgen Seifert (TU Bergakademie Freiberg)Hans Jürgen Seifert (TU Bergakademie Freiberg)
Damian M CupidDamian M CupidDamian M. CupidDamian M. Cupid
DGMDGM--CommitteeCommitteeThermodynamics Kinetics and Phase Relations in MaterialsThermodynamics Kinetics and Phase Relations in MaterialsThermodynamics, Kinetics, and Phase Relations in MaterialsThermodynamics, Kinetics, and Phase Relations in Materials
• A platform for the interdisciplinary discussion of experimental andtheoretical techniques/issues in the equilibrium thermodynamics and kinetics of microstructural developmentp
• Influence of physical-chemical processing and operating environments onstable and metastable microstructural developmentstable and metastable microstructural development
• Systems of interest:• Metal alloys• Metal alloys• Ceramics• Multi-layer coatings
C i• Corrosion• Reactor systems
DGMDGM--CommitteeCommitteeThermodynamics Kinetics and Phase Relations in MaterialsThermodynamics Kinetics and Phase Relations in Materials
Focus Points
Thermodynamics, Kinetics, and Phase Relations in MaterialsThermodynamics, Kinetics, and Phase Relations in Materials
• Experimental and theoretical methods used to generate thermodynamic data and construct phase diagrams
• Evaluation of ternary and higher-order systems (phase relations)
• Thermodynamic modelling of multi-component multi-phaseThermodynamic modelling of multi component, multi phasematerial systems
• Combination of thermodynamic modelling reactor simulations and• Combination of thermodynamic modelling, reactor simulations andmathematical algorithms to describe multiphase materials kinetics on themicro and macro scales
• Developement of integrated thermodynamic-kinetic databases
DGMDGM--CommitteeCommitteeThermodynamics Kinetics and Phase Relations in MaterialsThermodynamics Kinetics and Phase Relations in Materials
1st Focus Point
Thermodynamics, Kinetics, and Phase Relations in MaterialsThermodynamics, Kinetics, and Phase Relations in Materials
-10
01
•Experimental and theoretical methods to generate thermodynamic and phase diagramdata
-40
-30
-20
ΔH
, kJ/
mol
4
2
3 1 y = 12 y = 0.83 y = 0.54 y = 0.35 0 15data
Calorimetry(DSC D S l ti Mi i ) E th l H t C it
0.0 0.2 0.4 0.6 0.8 1.0-60
-50
xAlAlNi1-yCry
6
5 5 y = 0.156 y = 0
(DSC, Drop, Solution, Mixing) Enthalpy, Heat Capacity
Knudsen-Effusion / Mass spectroscopy,EMF Chemical Potential
Thermal Analysis (DTA, TGA, Dilatometry),y ( , , y),X-ray diffraction, HT X-ray diffraction, Metallography, Chemical Analyisis, … Phase diagrams
DGMDGM--CommitteeCommitteeThermodynamics Kinetics and Phase Relations in MaterialsThermodynamics Kinetics and Phase Relations in MaterialsThermodynamics, Kinetics, and Phase Relations in MaterialsThermodynamics, Kinetics, and Phase Relations in Materials
• Equipment inventory in German-speaking countries• Who has what?• Who has what?• Which physical / thermodynamic properties can be measured?
E t bli h d id li f i t l th d• Established guidelines for experimetal methods• Experimental procedures• Data analysis
DGMDGM--CommitteeCommitteeThermodynamics Kinetics and Phase Relations in MaterialsThermodynamics Kinetics and Phase Relations in MaterialsThermodynamics, Kinetics, and Phase Relations in MaterialsThermodynamics, Kinetics, and Phase Relations in Materials
2nd Focus Point
Phase Diagram Evaluation for ternary and multi-component systems (Phase relations) using literature data as well as experimental data from
itt bcommittee members
- Annual MSIT Conference (Materials Science International Team); - Publication of the critical evaluations:
Landolt-Börnstein Handbooks,MSIT® World Library,y,International Journal of Materials Research,Journal of Phase Equilibria and Diffusion…
DGMDGM--CommitteeCommitteeThermodynamics Kinetics and Phase Relations in MaterialsThermodynamics Kinetics and Phase Relations in MaterialsThermodynamics, Kinetics, and Phase Relations in MaterialsThermodynamics, Kinetics, and Phase Relations in Materials
3rd Focus Point
•Thermodynamic modelling of multi-component, multi-phasematerial systems y
Model developement
• Sublattice model• Associate model• Quasi chemical Model• Quasi-chemical Model • Compund Energy Formalism
DGMDGM--CommitteeCommitteeThermodynamics Kinetics and Phase Relations in MaterialsThermodynamics Kinetics and Phase Relations in Materials
4th Focus PointC bi ti f th d i d lli t i l ti d
Thermodynamics, Kinetics, and Phase Relations in MaterialsThermodynamics, Kinetics, and Phase Relations in Materials
Combination of thermodynamic modelling, reactor simulations andmathematical algorithms to describe multiphase materials kinetics on the micro and macro scales• Influence of environemental conditions• Gas phase constitution
Reactions withgas species
Reactions withdeposits
Evaporation of gas species
yttrium silicate SiO2 Reactions withinthe coatings
CVD-SiC
LPPS-coating Reactions between the coatings
Reactions Substrate / Coating
C/C-SiC substrate200 µm
Reactions within the substrate
Integration
Ab-initioCalculations Experiments
MolecularDynamics
KineticData
ThermodynamicData, Phase diagrams
Data for interfacial energies,Lattice Parameter, Elastic Constants
CALPHAD Scheil SolidificationReactor Simulation
KineticDatabase
ThermodynamicDatabases
Database for interfacial energies, lattice parameter, elastic constants
Phase Field Sharp InterfaceMethod Sharp Interface
Materials Properties Microstructural Development
Integration
DirectA li ti
(Metastable) PhaseEquilibira
(Scheil-)Solidification andDiffusion PathsApplicationsEquilibira Diffusion Paths
Combination with Combination with Combination withC‘Steady State’
Reactor modelling
Combination withmicro kinetics
Combination withmacro kinetics
• Distribution into reaction steps• The calculation results after one step is used for the next step
• Diffusion controlled solid state transformations• Precipitate growth and
• Dynamic macro scale processes involving fluid flow and thermal trasportone step is used for the next step Precipitate growth and
decomposition• Solid/solid interface reactions
flow and thermal trasport• Phase field method• Alloy casting
DGMDGM--CommitteeCommitteeThermodynamics Kinetics and Phase Relations in MaterialsThermodynamics Kinetics and Phase Relations in MaterialsThermodynamics, Kinetics, and Phase Relations in MaterialsThermodynamics, Kinetics, and Phase Relations in Materials
5th Focal Point
Databases for applications oriented comp ter sim lations of materials and
• Developement of integrated thermodynamic-kinetic databases
• Databases for applications oriented computer simulations of materials andmaterials processes
• Co-orperation with industry partners
• Interdisciplinary discussion platforms for basic and applications orientedresearch and developement in specified fields
DGMDGM--CommitteeCommitteeThermodynamics Kinetics and Phase Relations in MaterialsThermodynamics Kinetics and Phase Relations in Materials
5th Focal Point
Thermodynamics, Kinetics, and Phase Relations in MaterialsThermodynamics, Kinetics, and Phase Relations in Materials
• Developement of integrated thermodynamic-kinetic databases
Integrated• Thermodynamic data • Kinetics (Diffusion coefficientsIntegratedDatabases
• Thermodynamic data(Gibbs Energy)
• Kinetics (Diffusion coefficients,Mobility)
• Interface energies, lattice parameter,g pelastic constants, …
Calculation of:
Physical Properties Mechanical Properties• Interface energy • Stress
Microstructural development• TTT- und CCT
• Surface energy• Viscosity
Diagrams• Grain growth
DGMDGM--CommitteeCommitteeThermodynamics Kinetics and Phase Relations in MaterialsThermodynamics Kinetics and Phase Relations in MaterialsThermodynamics, Kinetics, and Phase Relations in MaterialsThermodynamics, Kinetics, and Phase Relations in Materials
EducationEducation
• University courses offered in materials thermodynamics, kinetics, and y y , ,phase relations in multi-component systems
• Organization of DGM summer schools and short coursesOrganization of DGM summer schools and short courses• Computer aided thermodynamics
• PhD students with research topics in the field of heterogenous equilibria• PhD students with research topics in the field of heterogenous equilibria• Calphad• Phase field method
Ph di d t i ti• Phase diagram determination
DGMDGM--CommitteeCommitteeThermodynamics Kinetics and Phase Relations in MaterialsThermodynamics Kinetics and Phase Relations in MaterialsThermodynamics, Kinetics, and Phase Relations in MaterialsThermodynamics, Kinetics, and Phase Relations in Materials
International VisibilityInternational Visibility
• Publication in international journalsj
• Organization of sessions at internatonal conferences
• Activities should be integrated into existing international co-orperations• Alloy Phase Diagram International Commission, APDIC,• Scientific Group Thermodata Europe (SGTE)• Scientific Group Thermodata Europe (SGTE),• ASM International: Phase Diagram Committee,• TMS: Alloy Phases Committee
• Website