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