Recent Developments of Software and Databases Aachen, Sept 1-2, 2016
Introduction 2015
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Outline - What we do About the company Database news Software news
We do computational thermodynamics and diffusion
Why do we do that?
How is that possible?
For how long have we been doing this?
For how long have we been doing this?
Early adaptors: SANDVIK and Nippon Steel
For how long have we been doing this?
Where are we now?
Where are we now? TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT
Where are we now?
What do we provide?
New and updated databases in 2016a
2016a New databases TCCU1 MOBCU1 Some demo databases Updated databases SLAG4 SSOL6 TCNI6, 7, 8 Some demo databases
TCCU1 - New database Thermodynamic database for Cu-based alloys 27 elements Au Zr Ti 113 assessed binary systems Zn Ag As Sn Se 40 assessed ternary systems Be Si Pt Cu Nb Bi Co Pb 219 phases B Al C Fe P Mg Ni Cr Mn Cd Ca
TCCU1 Cu-Mn-Zn system Cu-Mn-Sn system
TCCU1 105 multi-component industry alloys Cu-Al-Fe-Ni based alloys Cu-Fe-Ni-Mn based alloys Cu-Pb-Sn-Zn based alloys Cu-Al-Si based alloys Cu-Fe-P based alloys Cu-Be-Co based alloys
MOBCU1 - New database Atomic mobility database for Cu-based alloys 27 elements Ti Liquid and fcc phases 37 binary systems 26 ternary systems 1 quaternary systems Au Zr Zn Ag As Sn Se Be Si Pt Cu Bi Co Pb Nb B Al C Fe P Mg Ni Cr Mn Cd Ca
MOBCU1 Diffusivity in solid (fcc) phase Cu-Al-Mn system Matano plan Cu-Ni-Mn-Zn system Matano plan Calculated concentration profile compared with experimental data (a) Cu//Cu-14.9Al-1.7Mn diffusion couple, (b) Cu-10.6Ni-8.7Zn-9.6Mn//Cu-22.3Ni-11.6Zn diffusion couple Experiments from Takahashi et al., Defect. Diffus. Forum. 95 (1993) 641 Kansky et al. Metall. Mater. Trans. A 16 (1985) 1123
MOBCU1 Diffusivity in liquid phase Self-diffusivity of liquid Cu Cu-Al system Estimated by modified Sutherland equation Assessment (Wang et al. 2013) Matano plane Calculated concentration profile compared with experimental data Al-0.231Cu // Al diffusion couple annealed at 1053 K for 10800 s.
SLAG4 Phosphorus was added. The gas phase was simplified to accelerate the equilibrium calculation. Better description of some solid fluorides such as AlF3, FeF2, FeF3, MgF2, and MnF2. Oxygen solubility in liquid iron and FeO stability corrected.
SLAG4 Phosphorus solubility in liquid iron in equilibrium with steelmaking slag
SSOL6 - Provided by SGTE Key changes: Hydrogen (H) is added to the database now 79 elements. Many binary and ternary systems are added or updated in SSOL6.
TCNI6, TCNI7, TCNI8 The TCNI databases have been optimized for speed. More about that later.
DEMO Databases New DEMO databases: NIDEMO: Ni, Al and Cr (full ternary description) MNIDEMO: Mobility data for Ni, Al and Cr in BCC_B2 and FCC_L12 MALDEMO: Includes mobility data for Al, Cu, Sc and Si in FCC_A1. Updated DEMO database: ALDEMO: Sc has been added to the database.
Databases beyond 2016a On-going database development TCFE9 TCNI9 TCOX7 TCTI1
TCFE9 and FROST - Ongoing work: Improved sulfides description. Improved Laves phase prediction. Improved Sigma phase prediction. Improved Fe-Cu-X systems. Improved high Mn-high Al systems. Extended Kappa phase description. Improved ordered phases BCC_B2 and FCC_L12 descriptions. - Improved Borides description. - To include Ce and Gd -
TCFE9 development MnS contains Cr, Fe, Ni
TCFE9 development Improved Laves phase prediction. ASME91 C Cr Mn Mo N Nb Ni V Si 0.1 8 0.5 1 0.06 0.05 0.1 0.2 0.4
TCFE9 and FROST - Equilibria at liquidus - solidus - Equilibria of matrix phases at high temperature - Equilibria of secondary phases at intermediate temperature
FROST Single phase BCC at high Temperature
FROST Increased stability of Cr2N an=1 an=1 an=0.5 an=0.5 Fe-19.8Cr-0.11Mn-N Fe-24.3Cr-0.44Mn-N
TCOX7 Al C Ca Cr Fe Mg Mn Ni O Si Y Zr F Nb S Ti Cu La Gd TCOX6 (2015) TCOX5 (2014) TCOX7 (2016 or 2017)
TCOX7 Computed Sulfur content in Cu liquid and slags in Cu-Al-Ca-Mg-Si-O-S system by mixing (liquid) Cu, Cu2S and a CMAS slag. Experimental data are from C. Allertz s thesis (2016).
TCOX7 Lowest melting point CMAS NASA/Smialek composition (C23M9A13S55) melts at 1170 C Database predicted lowest melting point at 1161 C CMAS composition: C21.9M5.9A14.7S57.5 CAS projection of 5.9 mol% MgO Lowest melting point CMAS compostion
TCNI9 Experimental investigation in the Ni-Al-Co-Fe-Nb-Ti Alloys showed a lot of eta phase TCNI8 predicts gamma-prime TCNI9 will predict eta
TCNI9 γ γ η γ γ η
TCTI1 - New database coming 23 elements 237 binary systems 65 ternary systems 1 directly added 29 to be reassessed 35 to be assessed 3 to be extrapolated Fe Y Hf Zr Al W C V Co Ti Si Cr Sn Mo O Nb Aided by lots of DFT N Ni Re including ω phase and its variants Mn Ta Ru All important phases B
Software updates in 2016a
Optimized for speed
Thermo-Calc calculations considerably faster Global minimization optimized Affects most calculations, e.g. Single equilibria Property diagrams Phase diagrams Scheil Large databases optimized TCNI8, TCHEA1, (TCNI6, and TCNI7) Loading of databases faster All calculations faster
Property diagrams: Phase vs T 5-8 component alloys. 9-38% faster 30% 24% 35% 38% 9%
Phase diagrams 5-12 component alloys. 5-17% faster 10% 6% 17% 9% 5%
Optimized databases TCNI8(TCNI7, TCNI6), TCHEA1 Half the loading time
Benchmark TCNI8: Fig 5. 718 Alloy: Ni-18Cr-18Fe-3Mo-0.5Al-1Ti-5.3Nb-0.02C-0.005B
Benchmark TCNI: Fig 7 Alloy: Ni-11.5Cr-15.5Co-6.5Mo-4.3Al-4.3Ti-0.5Hf
Benchmark TCNI8 29-68% faster compared to 2015b 68% 30% 57% 61% 29%
High DPI monitors 2015b not following Windows display settings
High DPI monitors 2016a
High DPI monitors 2016a Now scales with Windows display settings 100% Size 200% Size
Diffusion module (DICTRA) Automatic Switching Between Classic and Homogenization Model
Diffusion module (DICTRA) ENTER_MOBILITY_ESTIMATE Functions are now allowed
TQ Chemical diffusivities are now cached
TC-PRISMA integrated and referred to as the Precipitation Module
Precipitation module(tc-prisma) Simulate concurrent nucleation, growth and coarsening of second phases in multicomponent systems. Input Output Alloy composition Particle Size Distribution Temperature - Time Volume Fraction Simulation time Number Density Thermodynamic data Kinetic data Precipitation module Average Particle Radius Critical radius Property data (Interfacial energy, volume, etc.) Matrix composition Nucleation sites and related microstructure information Nucleation rate Driving force TTT
Available on Linux and Mac
Different nucleation sites of the same phase
TTT with multiple precipitates
Try it! All Thermo-Calc 2016a users can test drive Precipitation module in demo mode Limited to two components Demo database-packages Steels, Nickel- and Al-based alloys Included examples use these demo packages
Ongoing major documentation updates
This is Amanda Amanda wants feedback documentation@thermocalc.com
Software beyond 2016a Enhanced property model calculator with focus on Process-Structure-Property models
Upcoming version of Property Model Calculator Model package for Steels: Martensite Start temperature (Ms) M25, M50, Mf Kinetics of Ms CCT/TTT curves Bainite Bainite start temperature Yield Strength Pitting resistance equivalent (PRE)
Upcoming version of Property Model Calculator Users can develop own models using Jython Graphical interface handled by framework