Database. Sept , 2014, Aachen, Germany. Thermo-Calc Anwendertreffen

Transcription

1 Database Sept , 2014, Aachen, Germany Thermo-Calc Anwendertreffen

2 Thermodynamic and kinetic databases

3 New Databases, June 2014 TCAL3 TCMG3 TCSLD2 TCSI1 TCNI7 MOBNI3

4 TCAL3.0 TCAL3.0 TCAL TCAL TCAL TCAL La TCAL Ag Na Bi Zr B Cr Be 34 elements K V Zn Cu Fe Ge C 168 binary systems 62 ternary systems 12 quaternary systems 445 phases In Hf Ti H Sn Si Sr Al Mn Sc Li Mg Pb Ni Ce Ca Cd Ga Co

5 Updates from TCAL2.1 to TCAL3.0 Modeling of metastable precipitates S.S.S. GP zone Metast able P Metast able P Stable P Al-Cu: GP I Zone, θ''-al 3 Cu or GP(II) Zone, θ'-al 2 Cu Al-Cu-Mg: S'-Al 2 CuMg Al-Mg-Zn:T'-Al 0.3 Mg 0.4 Zn 0.3, η'-al 3 Mg 2.5 Zn 3.5 Al-Mg-Si: GP II zone or β''-mg 5 Si 6, Al-β''-Al 2 Mg 5 Si 4, β'-mg 9 Si 5, U1-Al 2 MgSi 2, U2-Al 4 Mg 4 Si 4, B'-Al 3 Mg 9 Si 7 Al-Fe: Al m Fe Adding Ag-Ca, Ca-Cu, Ca-H, Ca-La, Ca-Li, Ca-Mn, Ca-Na, Ca-Ni, Ca-Sc, Ca- Si, Ca-Sr, Ca-Zn, Ag-Sc, Fe-Sc, Mn-Sc, Ni-Sc, Sc-Si Update Cu-Fe-Ni

6 Metastable phase diagrams Calculated fcc_a1 solvi relative to different Al-Cu precipitates GPI zones are described as the miscibility gap of fcc_a1 and an curvature effect of +800 J/mole-atoms was added to reproduce the experimental data.

7 Metastable phase diagrams Calculated fcc_a1 solvi relative to different Al-Mg-Si precipitates Alloy at 0.70 at.% Mg, aged at 523 K [2000Mat]: β' U 2 U 1 B' GPI zones are NOT included in Al-Mg-Si.

8 Metastable phase diagrams Calculated phase weight fractions of η' (Al 3 Mg 2.5 Zn 3.5 ), T' (Al 0.3 Mg 0.4 Zn 0.3 ) and S' (Al 2 CuMg) in 7000 Aluminum alloys All the stable phases were suspended expect for fcc_a1.

9 New Databases TCAL3 TCMG3 TCSLD2 TCSI1 TCNI7 MOBNI3

10 TCMG elements 160 binary systems 71 ternary systems TCMG1.1 TCMG2.0 ( ) TCMG3.0 ( ) ( ) TCMG1.0 ( ) Project start ( ) Sr Zn Zr Ag Al Ca RE Y Th Ce RE Gd La Sn Si Mg Cu Fe Pr Sc K Ni Nd Na Mn Li

11 Update from TCMG2.0 to TCMG3.0 Ag Adding Sc and related systems Al Cu Fe Update of Ca-Mn, Ce-Mg, La-Mg, La-Nd, and Mg-Nd Reassessing Mg-Y-Zn, Ce-La-Mg, Mg-Nd-Sr and Gd-Mg-Sr Sc Mg-Mn Zr Mg Mn Si Adding La-Nd, Mn-Nd and Sr-Y Ce-Mg-Nd, La-Mg-Nd and Mg-Mn- Sc are assessed.

12 Experimental microstructures Invariant equilibrium L + W I + (Mg) o (Mg), the primary phase o W, the secondary phase o (Mg) and I eutectic As-cast, Mg-1.47Y-1.94Zn, at.% D.K. Xu, J. Alloy Compd. (2008)

13 Ce-Mg-Nd (a) (b) (a) Calculated Ce-Mg-Nd liquidus surface and (b) that with Mg 41 RE 5 suspended. As-cast alloys: [2011Gro] o Alloys A, B: (Mg) > Mg 12 R o Alloy E: Mg 3 R > Mg 12 R o Alloy F: Mg 41 R 5 > Mg 12 R Calculations by [2011Gro] cannot account for the phases observed in alloys B and E.

14 New Databases TCAL3 TCMG3 TCSLD2 TCSI1 TCNI7 MOBNI3

15 TCSLD2 Ag Al Au Bi Co Cu Ge In Ni Pb Pd Pt Sb Si Sn Zn 16 elements 133 binary systems 61 ternary systems Solder alloys Sn-/Bi-/Au-/Zn-Al-based alloys Substrate/Metallization Cu, Ni, Pd Industry applications New alloy design

16 TCSLD2 Major updates from TCSLD1 to TCSLD2 + Ge-Pt, Pt-Sb binary descriptions Reassessed 26binary descriptions (New exp. Data and/or model compatibility) + 13 new ternary descriptions Reassessed 21 ternary descriptions

17 TCSLD2 Examples of calculation using TCSLD2 Calculated liquidusprojection of the Ag-Cu-Sn system at Sn-rich corner Comparison of calculated and measured liquidus and solidus temperatures of SAC alloys The T difference is ~1 ºC except for two alloys (6 ºC and 12 ºC, repectively )

18 TCSLD2 Examples of calculation using TCSLD2 Sn-1,5Ag-0,7Cu-9,5In (wt.%) A new type of solder patented in Korea Exp. T Cal. T Experimental data source: Jiri Sopousek et al., J. Electron. Mater. 39 (2010) 312

19 New Databases TCAL3 TCMG3 TCSLD2 TCSI1 TCNI7 MOBNI3

20 TCSI1 database TCS Ultrapure Silicon database v elements are included in the database Ag, Al, As, Au, B, Bi, C, Ca, Co, Cr, Cu, Fe, Ga, Ge, In, Li, Mg, Mn, Mo, N, Na, Ni, O, P, S, Sb, Si, Sn, Te, Ti, V, W, Zn, Zr 33 binary systems: Si-X 2 ternary systems: Si-Al-C, Si-Al-P 81 phases: Liquid, Diamond_A4, and many intermediate compounds

21 TCSI1 database K. Tang et al., Mater. Trans. 2009(50)

22 New Databases TCAL3 TCMG3 TCSLD2 TCSI1 TCNI7 MOBNI3

23 TCNI7 TCNI7.0 TCNI5.0 ( ) TCNI5.1 ( ) TCNI6.0 ( ) ( ) 26 elements 268 binary systems 236 ternary systems 433 phases Collaboration with industry partners With industry key experiments input

24 TCNI7 Major updates Al, Ar, B, C, Co, Cr, Fe, H, Hf, Mo, Mn, N, Nb, Ni, O, Pd, Pt, Re, Ru, Si, Ta, Ti, V, W, Y, Zr 23 new binary systems Mn-X 19 new ternary systems Al-Fe-Mn, Al-Mn-Ni, Al-Mn-O, Al-Mn-Si, Al-Mn-Ti C-Fe-Mn, C-Mn-V, Co-Mn-O, Cr-Mn-N, Cr-Mn-O Fe-Mn-N, Fe-Mn-Ni, Fe-Mn-O, Fe-Mn-Si Mn-Ni-O, Mn-Ni-Si, Mn-O-Si, Mn-O-Y, Mn-O-Zr

25 TCNI7 other updates Reappearence of phases above liquidus has been fixed for systems C-Fe, C-Mn, C-Mo, C-Ni, and Mo-Ni Implementation/updating of molar volumes has been done Many other small adjustments and corrections

26 Al-Mn-Ti

27 New Databases TCAL3 TCMG3 TCSLD2 TCSI1 TCNI7 MOBNI3

28 MOBNI3 Elements: 23 Al-B-C-Co-Cr-Fe-Hf-Mo-N-Nb-Ni-O-Pd-Pt-Re-Ru-Si-Ta-Ti-V-W-Y-Zr Phases: γ(a1), γ (L12), α(a2), β(b2) and liquid. Compatible to TCNI7

29 Updates 16 systems have new descriptions, among which 10 have been assessed in this update and 6 taken from available publications: Fcc: Ni-Mo, Ni-O, Ni-Ru, Ni-Si, Ni-Ti, Ni-V, Ni-Y, Al-Pt, Al-Ru, Ni-Al-Pt L1 2 : Ni-Fe, Ni-Al-Mo, Ni-Al-Pt, Ni-Al-Ru, Ni-Al-Re, Ni-Al-V 14 systems have been checked against new assessments or experiments from the literature Fcc: Ni-Hf, Ni-Nb, Ni-Pt, Ni-Re, Ni-Zr, Ni-Al-W, Ni-Al-Re, Ni-Al-Ru, Ni-Co-Re, Ni-Co-Ru, Ni-Re-Ru, Ni-Ru-W L1 2 : Ni-Al-Fe, Ni-Al-Si, Ni-Al-Ti B2: Ni-Al-Ru

30 Updates The description for interstitial elements is now available, and has been validated in the new version of DICTRA. The description of the liquid using ionic liquid model and MQ parameters is now available and has been validated in the new version of DICTRA. Validation in multi-component / multi-phase / commercial alloy systems.

31 Results Ni-Ru LOGDC(FCC_A1,RU,RU,NI) Kar 900C 1000C 1100C 1200C 1300C 07Hob 1000C 1100C 08Mab 1250C Mole fraction Ru Mabruri et al. (2008) 1523 K, s Ru MASS_FRACTION RU Distance, m Calculated interdiffusion coefficients in fcc Ni-Ru alloys, compared with the experimental data Model-predicted concentration profile of the Ni/Ni-8.0 at.% Ru diffusion couple annealed at 1523 K for259.2 ks,compared with the experimental data

32 Results Ni-Al-Ru Concentration,in mole fraction Mabruri et al. (2008) 1523K, 259.2ks Ru Concentration,in mole fraction Mabruri et al. (2008) 1523K, 259.2ks Al Distance, um 10-4 Distance, um Model-predicted concentration profiles in one L1 2 Ni-Al-Ru diffusion couple annealed at 1523 K for ks, compared with the experimental data

33 Results Ni-Ru-W Hattori et al. (2006) 1523K, 48hr Ru W Hattori et al. (2006) 1523K, 48hr Ru W Mole fraction Mole fraction Distance, m 10-5 Distance, m Model-predicted concentration profiles in the Ni-8Ru/Ni-5W (at.%) and Ni/Ni-8Ru-5W (at.%) diffusion couples annealed at 1250 ºC for 48 hr, compared with the experimental data

34 Validations IN100/IN CELL #1 Al Co Cr Fe Mo Nb Ti Weight fraction Distance (um) Comparison between the calculated composition profiles for Al, Co, Cr, Fe, Mo, Nb and Ti and the experimental data in the diffusion couple IN100/IN718annealedat1423Kfor100h