Thermo-Calc Software. Thermo-Calc User Seminar CALCULATING THERMODYNAMIC PROPERTIES. New versions of Databases. Aachen, September 11th, 2008

Transcription

1 CALCULATING THERMODYNAMIC PROPERTIES Thermo-Calc User Seminar New versions of Databases Aachen, September 11th, Phone: info@thermocalc.se Fax:

2 TCFE6 Extensive update with several new descriptions for ternary as well as quaternary systems (including several sub-systems also re-assessed): Al-Co-Si Al-Cr-B C-Co-W Cr-Cu-Ni Fe-Al-C Fe-Al-Cr Fe-Al-Mn Fe-Al-Ni Fe-B-C Fe-B-Co Fe-B-Cr Fe-B-Mn Fe-B-Mo Fe-B-N Fe-B-Nb Fe-B-Ni Fe-B-Si Fe-B-V Fe-B-W Fe-B-Ti Fe-Co-V Fe-Cu-V Fe-Mn-C Fe-Mn-O Fe-Mo-C Fe-Nb-C Fe-Ni-C Fe-Ti-C Mo-V-C Al-Ca-Mg-O Al-Ca-Si-O C-Co-Nb-W C-Co-V-W Cr-V-W-C Fe-Ca-Mg-O Fe-Ca-Mg-S Fe-Co-Mo-C Fe-Cr-Mo-N Fe-Cr-Nb-C Fe-Cr-Ni-O Fe-Cr-V-C Fe-Cr-V-N Fe-Cr-W-C Fe-Cu-Mn-S Fe-Mo-Nb-C Fe-Mo-Si-C Fe-Mo-V-N Fe-Nb-V-C Fe-Nb-W-C Fe-V-W-C Fe-W-Si-C Nb-V-C-N Nb-Ti-C-N V-Ti-C-N

3 TCFE6 Improved description for carbides/carbonitrides - Fe-Cr-Mo-Nb-V-W-Ti-C-N Improved description for B containing systems Improved description for S and O New elements included: Ca and Ar (gas-phase) New phases included: Kappa, Z_PHASE etc. Extended alloying ranges for C, Co, Cu, N, Ti and V. Oxide phases updated for the Fe-Al-Ca-Cr-Mg-Mn-Ni-Si-C-O system.

4 TCFE6 show improved predictions for: Tool steels and high-speed steels, especially in predicting correct phases and phase compositions. Calculated vs. experimental equilibrium composition for: a) MC, b) M7C3 and c) M6C carbides in different tool steels and high-speed steels.

5 TCFE6 show improved predictions for: HSLA steels, especially in predicting correct phases and phase compositions in all possible precipitates. Steel %C %N 0.02% Nb 0.009% Ti x y t u Experim 0.86 ± Calculat Steel % C %N 0.017% Nb 0.010% Ti x y t u Experim 0.91 ± ± or Calculat Predicted mass fraction of Nb, Ti, V, and Al in precipitates compared with experimental information[4] for a microalloyed steel with 0.09%C, 1.1%Mn, 0.03%Al, 0.010%Ti, 0.030%Nb, 0.08%V and 0.010%N (mass percent). Predicted compositions for (TixNb1-x)NyC1-y and (NbtTi1-tCuN1-u carbonitrides (site fractions) in two microalloyed steels with 0.036%Al, 1.4%Mn, 0.0%Ni, 0.01%P, 0.002%S and 0.4%Si, in addition to the composition provided in the table (mass percent).

6 TCFE6 show improved predictions for: Solidification of cast irons and general steels. Inclusions containing complex oxides and sulphides. Scheil simulation for an Fe-0.02C-0.4Si Al-0.000Ca-0.000Mg-2.19Mo S-17.01Cr-10.1Ni-0.002O alloy. The Halite phase consists mainly of MgO and the MnS phase is mainly Ca and Mg sulphide. The results fit the experimental data reasonable well.

7 TCFE6 show improved predictions for: Stainless steels, tool steels, high-speed steels and other Fe-based alloys with high concentrations of N. The relative stability between the austenite and ferrite phases in Al and Cu-rich alloys. The relative stability between the austenite and ferrite phases in alloys containing Al, Cr, Mn and Ni. Carbides, nitrides, carbonitrides and intermetallic phases.

8 TCFE6 show improved predictions for: Sulphides, oxides, borides and phosphides, e.g. when calculating oxide scale formation on a Fe-Cr-C alloy. a) Calculated oxide scale formed on a low-cr boiler steel (Fe-1.44Cr-0.06C wt.%) at 0 ºC. b) Calculated oxygen partial pressure versus composition in different oxides for the same steel. These results agree very well compared with experimental information. A small amount of graphite is present for the whole oxygen partial pressure interval.

9 TCFE6 show improved predictions for: Liquidus and solidus temperatures. In addition, the accuracy to predict the correct primary phase to form from the liquid has increased. Experimental liquidus temperatures for various steels (stainless steels, carbon and low alloy steels, high-speed steels with high Nb content and chromium steels) compared with calculations.

10 Z-phase in TCFE6 Comparison of observed and calculated (with TCFE6) composition of Z-phase in austenitic steels Source\Element Cr wt.% Fe wt.% Nb wt.% Mo wt.% Obs. Cal. Obs. Cal. Obs. Cal. Obs. Cal. Ernemann [1] Hughes [2] Vodarek [3] Gerlach [4] S Gerlach [4] S [1] J. Erneman, Evolution of Microstructure in Two Austenitic Alloys at High Temperature, Ph.D. thesis, Chalmers, Gothenburg, [2] H. Hughes, J. Iron Steel Inst. 20 (1967) [3] V. Vodarek, Scripta Metallurgica et Materialia 2 (1991) [4] V. H. Gerlach, E. Schmidtmann, Archiv fur das Eisenhuttenwesen 39 (1968)

11 Z-phase in TCFE6 Comparison of observed and calculated (with TCFE6) composition of Z-phase in 9-12 wt.% Cr martensitic steels Steel grade Exposure Observed Z-phase quantity Cr wt.% Obs. Calc. Fe wt.% Obs. Calc. V wt.% Obs. Calc. Nb wt.% Obs. Calc. P h / 60 C Very low Not enough particles observed for statistics X h / 600 C Low E h / 60 C Low P h / 60 C Low P h / 60 C Medium AXM h / 600 C Medium FN 8 000h / 60 C Medium HCM h / 8 C Medium VM h / 62 C High TB h / 60 C High T h / 660 C High NF h / 60 C High Steels with low Z-phase quantity have not reached equilibrium yet: H. K. Danielsen, J. Hald, Energy Materials, 1 (2006) 49-7.

12 Z-phase in TCFE6 Phase fraction calculation of grade P91 Z-phase is stable below 800 C, but has a very low driving force NP(*) TEMPERATURE_CELSIUS 1 3:T-273.1,NP(Z_PHASE) 4:T-273.1,NP(FCC_A1#2) 1:T-273.1,NP(BCC_A2) :T-273.1,NP(FCC_A1#1) 2:T-273.1,NP(M23C6) Z-phase stable up to 800 C: H. K. Danielsen, J. Hald, Energy Materials, 1 (2006) 49-7.

13 Z-phase in TCFE6 Cr DGM(Z_PHASE) Driving force calculations of a 12%Cr, 0.1%C, 0.21%V, 0.06%N, 0.06%Nb steel at 60 C. V DGM(Z_PHASE) W(CR) W(V) C DGM(Z_PHASE) W(C) N DGM(Z_PHASE),,, ( ), ( ), ( ) Nb DGM(Z_PHASE) W(N) W(NB)

14 Z-phase in TCFE6 Phase fraction calculation of grade 316 Z-phase is generally very stable in austenitic steels NP(*) TEMPERATURE_CELSIUS :T-273.1,NP(CHI_A12) 3:T-273.1,NP(HCP_A3#2) 4:T-273.1,NP(M23C6) :T-273.1,NP(SIGMA) 6:T-273.1,NP(Z_PHASE) 7:T-273.1,NP(FCC_A1#2) 8:T-273.1,NP(BCC_A2) 9:T-273.1,NP(LIQUID) Z-phase stable over 1100 C: V. Vodarek, Scripta Metallurgica et Materialia 2 (1991) 49-2.

15 Volume data in TCFE6 Volume data has been updated for all phases in this new release. Calculated density of several different steels at room temperature compared with experimental data. Relative length change for a steel Fe-0.11C- 0.Mn-0.03Si-0.01Cr-0.02Ni (mass percent) compared with predictions using TCFE6.

16 Coming updates of databases SLAG3 Addition of Ti-bearing slag species and solid oxides - From Licentiate Thesis by Lina Kjellqvist, KTH Improved data for some quasi-binary systems - e.g. slag system containing fluorine

17 Coming updates of databases ION3 Improved description for many systems - Fe-Cr-Ni-O-C -Al-Ti-O - CaO-MgO-Al2O3-SiO2 - Y2O3-Al2O3-SiO2 - Al2O3-FeO-Fe2O3 - SiAlON (Si3N4-AlN-Al2O3-SiO2) From KTH

18 CALCULATING THERMODYNAMIC PROPERTIES Thank You! Save Time Reduce Costs Increase Inovation Phone: info@thermocalc.se Fax: