TOFA2010, Porto, Sep. 12-16, 2010 Thermodynamic Calculation on the Stability of Thermodynamic Calculation on the Stability of Thermodynamic Calculation on the Stability of Thermodynamic Calculation on the Stability of Thermodynamic Calculation on the Stability of Thermodynamic Calculation on the Stability of Thermodynamic Calculation on the Stability of Thermodynamic Calculation on the Stability of ( ( ( ( (Fe,Mn Fe,Mn Fe,Mn Fe,Mn Fe,Mn Fe,Mn Fe,Mn Fe,Mn) ) ) ) ) 3 3 3 3 3 AlC Carbide in High Aluminum Steels AlC Carbide in High Aluminum Steels AlC Carbide in High Aluminum Steels AlC Carbide in High Aluminum Steels AlC Carbide in High Aluminum Steels AlC Carbide in High Aluminum Steels AlC Carbide in High Aluminum Steels AlC Carbide in High Aluminum Steels Computational Materials Science & Engineering Lab. Computational Materials Science & Engineering Lab. Computational Materials Science & Engineering Lab. Computational Materials Science & Engineering Lab. Computational Materials Science & Engineering Lab. Computational Materials Science & Engineering Lab. Computational Materials Science & Engineering Lab. Computational Materials Science & Engineering Lab. Pohang University of Science & Technology (POSTECH), Korea Pohang University of Science & Technology (POSTECH), Korea Pohang University of Science & Technology (POSTECH), Korea Pohang University of Science & Technology (POSTECH), Korea Pohang University of Science & Technology (POSTECH), Korea Pohang University of Science & Technology (POSTECH), Korea Pohang University of Science & Technology (POSTECH), Korea Pohang University of Science & Technology (POSTECH), Korea Byeong Byeong Byeong Byeong Byeong Byeong Byeong Byeong- - - - -Joo Lee Joo Lee Joo Lee Joo Lee Joo Lee Joo Lee Joo Lee Joo Lee [email protected][email protected][email protected][email protected][email protected][email protected][email protected][email protected]Hyuk Hyuk Hyuk Hyuk Hyuk Hyuk Hyuk Hyuk- - - - -Joong Lee, Jongbae Jeon (POSTECH) Joong Lee, Jongbae Jeon (POSTECH) Joong Lee, Jongbae Jeon (POSTECH) Joong Lee, Jongbae Jeon (POSTECH) Joong Lee, Jongbae Jeon (POSTECH) Joong Lee, Jongbae Jeon (POSTECH) Joong Lee, Jongbae Jeon (POSTECH) Joong Lee, Jongbae Jeon (POSTECH) Kwang Kwang Kwang Kwang Kwang Kwang Kwang Kwang- - - - -Geun Chin, Jai Geun Chin, Jai Geun Chin, Jai Geun Chin, Jai Geun Chin, Jai Geun Chin, Jai Geun Chin, Jai Geun Chin, Jai- - - - -Hyun Kwak (POSCO) Hyun Kwak (POSCO) Hyun Kwak (POSCO) Hyun Kwak (POSCO) Hyun Kwak (POSCO) Hyun Kwak (POSCO) Hyun Kwak (POSCO) Hyun Kwak (POSCO)
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TOFA2010, Porto, Sep. 12-16, 2010
Thermodynamic Calculation on the Stability of Thermodynamic Calculation on the Stability of Thermodynamic Calculation on the Stability of Thermodynamic Calculation on the Stability of Thermodynamic Calculation on the Stability of Thermodynamic Calculation on the Stability of Thermodynamic Calculation on the Stability of Thermodynamic Calculation on the Stability of
((((((((Fe,MnFe,MnFe,MnFe,MnFe,MnFe,MnFe,MnFe,Mn))))))))33333333AlC Carbide in High Aluminum SteelsAlC Carbide in High Aluminum SteelsAlC Carbide in High Aluminum SteelsAlC Carbide in High Aluminum SteelsAlC Carbide in High Aluminum SteelsAlC Carbide in High Aluminum SteelsAlC Carbide in High Aluminum SteelsAlC Carbide in High Aluminum Steels
Computational Materials Science & Engineering Lab.Computational Materials Science & Engineering Lab.Computational Materials Science & Engineering Lab.Computational Materials Science & Engineering Lab.Computational Materials Science & Engineering Lab.Computational Materials Science & Engineering Lab.Computational Materials Science & Engineering Lab.Computational Materials Science & Engineering Lab.Pohang University of Science & Technology (POSTECH), KoreaPohang University of Science & Technology (POSTECH), KoreaPohang University of Science & Technology (POSTECH), KoreaPohang University of Science & Technology (POSTECH), KoreaPohang University of Science & Technology (POSTECH), KoreaPohang University of Science & Technology (POSTECH), KoreaPohang University of Science & Technology (POSTECH), KoreaPohang University of Science & Technology (POSTECH), Korea
Development of LightDevelopment of LightDevelopment of LightDevelopment of Light----Weight Steels Weight Steels Weight Steels Weight Steels
WhatWhatWhatWhat
Prediction of Phase EquilibriaPrediction of Phase EquilibriaPrediction of Phase EquilibriaPrediction of Phase Equilibria
1st Year (2008) 2nd Year (2009)
Computational Design of High Al SteelsComputational Design of High Al Steels
2 Byeong-Joo Leehttp://cmse.postech.ac.kr
InfraInfraInfraInfra
HowHowHowHow
1 Year (2008)
· Thermodynamic DB · Thermodynamic DB · Thermodynamic DB · Thermodynamic DB (Fe(Fe(Fe(Fe----CCCC----MnMnMnMn----AlAlAlAl-Si-N-P-S))))
2 Year (2009)
· Extension of Thermo. DB· Extension of Thermo. DB· Extension of Thermo. DB· Extension of Thermo. DB· Effect of Solute Al, Fe· Effect of Solute Al, Fe· Effect of Solute Al, Fe· Effect of Solute Al, Fe3333Al, FeAl by Al, FeAl by Al, FeAl by Al, FeAl by
· Evaluation of current thermodynamic DB · Evaluation of current thermodynamic DB · Evaluation of current thermodynamic DB · Evaluation of current thermodynamic DB for constituent binary and ternary for constituent binary and ternary for constituent binary and ternary for constituent binary and ternary systemssystemssystemssystems
• Extension of the Thermodynamics DatabaseExtension of the Thermodynamics DatabaseExtension of the Thermodynamics DatabaseExtension of the Thermodynamics Database
• SummarySummarySummarySummary
MotivationMotivationMotivationMotivation –––– Thermodynamic Calculation vs. ExperimentsThermodynamic Calculation vs. ExperimentsThermodynamic Calculation vs. ExperimentsThermodynamic Calculation vs. ExperimentsD (2Al) 1050℃ quenchedD (2Al) 1050℃ quenchedD (2Al) 1050℃ quenchedD (2Al) 1050℃ quenched
MotivationMotivationMotivationMotivation –––– Microstructure of some candidate SteelsMicrostructure of some candidate SteelsMicrostructure of some candidate SteelsMicrostructure of some candidate Steels
5 Byeong-Joo Leehttp://cmse.postech.ac.kr
PurposePurposePurposePurpose –––– Provide Thermodynamic Descriptions that can be used Provide Thermodynamic Descriptions that can be used Provide Thermodynamic Descriptions that can be used Provide Thermodynamic Descriptions that can be used for Calculation of Phase Equilibria for Calculation of Phase Equilibria for Calculation of Phase Equilibria for Calculation of Phase Equilibria and Interpretation of Microstructure in High Al Steelsand Interpretation of Microstructure in High Al Steelsand Interpretation of Microstructure in High Al Steelsand Interpretation of Microstructure in High Al Steels
BackgroundBackgroundBackgroundBackground –––– Literature Survey for Thermodynamic AssessmentsLiterature Survey for Thermodynamic AssessmentsLiterature Survey for Thermodynamic AssessmentsLiterature Survey for Thermodynamic Assessments
for Fefor Fefor Fefor Fe----AlAlAlAl----MnMnMnMn----C quaternary systemC quaternary systemC quaternary systemC quaternary system
• FeFeFeFe----C C C C P. Gustafson, Scan. J. Metall. 14 (1985) 259P. Gustafson, Scan. J. Metall. 14 (1985) 259P. Gustafson, Scan. J. Metall. 14 (1985) 259P. Gustafson, Scan. J. Metall. 14 (1985) 259
• AlAlAlAl----C C C C J. Gröbner, H. L. Lukas and F. Aldinger, J. Alloys Compd. 220 (1995) 8.J. Gröbner, H. L. Lukas and F. Aldinger, J. Alloys Compd. 220 (1995) 8.J. Gröbner, H. L. Lukas and F. Aldinger, J. Alloys Compd. 220 (1995) 8.J. Gröbner, H. L. Lukas and F. Aldinger, J. Alloys Compd. 220 (1995) 8.
• MnMnMnMn----C C C C W. Huang, Scand. J. Metall. 19 (1990) 26.W. Huang, Scand. J. Metall. 19 (1990) 26.W. Huang, Scand. J. Metall. 19 (1990) 26.W. Huang, Scand. J. Metall. 19 (1990) 26.
• FeFeFeFe----Al Al Al Al M. Seiersten, SINTEF Report STFM. Seiersten, SINTEF Report STFM. Seiersten, SINTEF Report STFM. Seiersten, SINTEF Report STF----28F93051, Oslo, Norway, 1993.28F93051, Oslo, Norway, 1993.28F93051, Oslo, Norway, 1993.28F93051, Oslo, Norway, 1993.
• AlAlAlAl----Mn Mn Mn Mn A. Jansson, Metall. Trans. A 23A (1992) 2953.A. Jansson, Metall. Trans. A 23A (1992) 2953.A. Jansson, Metall. Trans. A 23A (1992) 2953.A. Jansson, Metall. Trans. A 23A (1992) 2953.
• FeFeFeFe----AlAlAlAl----C C C C D. Connétable, J. Lacaze, P. Maugis, B. Sundman, CALPHAD 32 (2008) 361.D. Connétable, J. Lacaze, P. Maugis, B. Sundman, CALPHAD 32 (2008) 361.D. Connétable, J. Lacaze, P. Maugis, B. Sundman, CALPHAD 32 (2008) 361.D. Connétable, J. Lacaze, P. Maugis, B. Sundman, CALPHAD 32 (2008) 361.
• FeFeFeFe----MnMnMnMn----C C C C W. Huang, Metall. Trans. A 21A (1990) 2115.W. Huang, Metall. Trans. A 21A (1990) 2115.W. Huang, Metall. Trans. A 21A (1990) 2115.W. Huang, Metall. Trans. A 21A (1990) 2115.
• FeFeFeFe----AlAlAlAl----Mn Mn Mn Mn A. Jansson and T.G. Chart, COST 507 Report (1997).A. Jansson and T.G. Chart, COST 507 Report (1997).A. Jansson and T.G. Chart, COST 507 Report (1997).A. Jansson and T.G. Chart, COST 507 Report (1997).
• AlAlAlAl----MnMnMnMn----C C C C ----
M. Seiersten, SINTEF Report No. STF28 F93051, Dept. for Materials Tech., SINTEF SI, Oslo, Norway, 1993.M. Seiersten, SINTEF Report No. STF28 F93051, Dept. for Materials Tech., SINTEF SI, Oslo, Norway, 1993.M. Seiersten, SINTEF Report No. STF28 F93051, Dept. for Materials Tech., SINTEF SI, Oslo, Norway, 1993.M. Seiersten, SINTEF Report No. STF28 F93051, Dept. for Materials Tech., SINTEF SI, Oslo, Norway, 1993.Phase diagram of the FePhase diagram of the FePhase diagram of the FePhase diagram of the Fe----Al system according to the existing steel database, TCFE2000Al system according to the existing steel database, TCFE2000Al system according to the existing steel database, TCFE2000Al system according to the existing steel database, TCFE2000
BackgroundBackgroundBackgroundBackground –––– Literature Survey for FeLiterature Survey for FeLiterature Survey for FeLiterature Survey for Fe----Al Al Al Al
7 Byeong-Joo Leehttp://cmse.postech.ac.kr
BackgroundBackgroundBackgroundBackground –––– Literature Survey for FeLiterature Survey for FeLiterature Survey for FeLiterature Survey for Fe----AlAlAlAl----MnMnMnMn
8 Byeong-Joo Leehttp://cmse.postech.ac.kr
BackgroundBackgroundBackgroundBackground –––– Literature Survey for FeLiterature Survey for FeLiterature Survey for FeLiterature Survey for Fe----AlAlAlAl----C C C C
using TCFE2000using TCFE2000using TCFE2000using TCFE2000
Exp data: M. Palm, G. Inden, Intermetallics 3 (1995) 443.
9 Byeong-Joo Leehttp://cmse.postech.ac.kr
Exp data: M. Palm, G. Inden, Intermetallics 3 (1995) 443.
BackgroundBackgroundBackgroundBackground –––– New Assessment of FeNew Assessment of FeNew Assessment of FeNew Assessment of Fe----AlAlAlAl----C C C C
10 Byeong-Joo Leehttp://cmse.postech.ac.kr
BackgroundBackgroundBackgroundBackground –––– New Assessment of FeNew Assessment of FeNew Assessment of FeNew Assessment of Fe----AlAlAlAl----C C C C
Present Work Present Work Present Work Present Work
Thermodynamic AssessmentThermodynamic AssessmentThermodynamic AssessmentThermodynamic Assessment –––– FeFeFeFe----AlAlAlAl----Mn with new FeMn with new FeMn with new FeMn with new Fe----Al descriptionAl descriptionAl descriptionAl description
Exp data: K. Ishida, et al., ISIJ Int. 30 (1990) 680..
14 Byeong-Joo Leehttp://cmse.postech.ac.kr
Calculated phase relations in FeCalculated phase relations in FeCalculated phase relations in FeCalculated phase relations in Fe----20wt%Mn20wt%Mn20wt%Mn20wt%Mn----AlAlAlAl----C alloys at (a) 900 C alloys at (a) 900 C alloys at (a) 900 C alloys at (a) 900 ooooC and (b) 1200 C and (b) 1200 C and (b) 1200 C and (b) 1200 ooooC.C.C.C.
The effect of Al content on the stability of the κ carbide in The effect of Al content on the stability of the κ carbide in The effect of Al content on the stability of the κ carbide in The effect of Al content on the stability of the κ carbide in FeFeFeFe----30Mn30Mn30Mn30Mn----AlAlAlAl----1C alloys. The solid line represents the phase 1C alloys. The solid line represents the phase 1C alloys. The solid line represents the phase 1C alloys. The solid line represents the phase boundary by the present calculation and the symbols boundary by the present calculation and the symbols boundary by the present calculation and the symbols boundary by the present calculation and the symbols (squares/triangles) represent phase regions with/without (squares/triangles) represent phase regions with/without (squares/triangles) represent phase regions with/without (squares/triangles) represent phase regions with/without κ carbide from experiment.κ carbide from experiment.κ carbide from experiment.κ carbide from experiment.
ApplicationsApplicationsApplicationsApplications –––– Interpretation of microstructure Interpretation of microstructure Interpretation of microstructure Interpretation of microstructure
Basic strategy : austenite fraction of 0.5 at 1473 KBasic strategy : austenite fraction of 0.5 at 1473 KBasic strategy : austenite fraction of 0.5 at 1473 KBasic strategy : austenite fraction of 0.5 at 1473 K
ApplicationsApplicationsApplicationsApplications –––– Guide for an alloy designGuide for an alloy designGuide for an alloy designGuide for an alloy design
16 Byeong-Joo Leehttp://cmse.postech.ac.kr
X 1,000X 1,000X 1,000X 1,000
X 10,000X 10,000X 10,000X 10,000
κ
Vacuum Annealingat 650 oCfor 166 hr
Cold-rolled & Annealed0.4C-3.5Mn-5.8Al
Experimental VerificationExperimental VerificationExperimental VerificationExperimental Verification –––– Formation of the Formation of the Formation of the Formation of the κκκκ carbidecarbidecarbidecarbide
17 Byeong-Joo Leehttp://cmse.postech.ac.kr
AnnealingAnnealingAnnealingAnnealing
PhasePhasePhasePhase Band ContrastBand ContrastBand ContrastBand Contrast
Experimental VerificationExperimental VerificationExperimental VerificationExperimental Verification –––– Formation of the Formation of the Formation of the Formation of the κκκκ carbidecarbidecarbidecarbide
18 Byeong-Joo Leehttp://cmse.postech.ac.kr
Extension of Thermodynamic DBExtension of Thermodynamic DBExtension of Thermodynamic DBExtension of Thermodynamic DB –––– FeFeFeFe----AlAlAlAl----CrCrCrCr
Extension of Thermodynamic DBExtension of Thermodynamic DBExtension of Thermodynamic DBExtension of Thermodynamic DB –––– FeFeFeFe----AlAlAlAl----CrCrCrCr
Extension of Thermodynamic DBExtension of Thermodynamic DBExtension of Thermodynamic DBExtension of Thermodynamic DB –––– FeFeFeFe----AlAlAlAl----NiNiNiNi
Extension of Thermodynamic DBExtension of Thermodynamic DBExtension of Thermodynamic DBExtension of Thermodynamic DB –––– FeFeFeFe----AlAlAlAl----NiNiNiNi
Extension of Thermodynamic DBExtension of Thermodynamic DBExtension of Thermodynamic DBExtension of Thermodynamic DB –––– FeFeFeFe----AlAlAlAl----NbNbNbNb
Extension of Thermodynamic DBExtension of Thermodynamic DBExtension of Thermodynamic DBExtension of Thermodynamic DB –––– FeFeFeFe----AlAlAlAl----NbNbNbNb
Extension of Thermodynamic DBExtension of Thermodynamic DBExtension of Thermodynamic DBExtension of Thermodynamic DB –––– FeFeFeFe----AlAlAlAl----TiTiTiTi
Extension of Thermodynamic DBExtension of Thermodynamic DBExtension of Thermodynamic DBExtension of Thermodynamic DB –––– FeFeFeFe----AlAlAlAl----TiTiTiTi
Ti: an element that may have effect on the stability of the Kappa carbide Ti: an element that may have effect on the stability of the Kappa carbide Ti: an element that may have effect on the stability of the Kappa carbide Ti: an element that may have effect on the stability of the Kappa carbide
Extension of Thermodynamic DBExtension of Thermodynamic DBExtension of Thermodynamic DBExtension of Thermodynamic DB –––– AlAlAlAl----TiTiTiTi----CCCC
27 Byeong-Joo Leehttp://cmse.postech.ac.kr
• Alloy design to reduce the ordering tendency.Alloy design to reduce the ordering tendency.Alloy design to reduce the ordering tendency.Alloy design to reduce the ordering tendency.
• Why B2/D0Why B2/D0Why B2/D0Why B2/D03333 ordering occurs in Feordering occurs in Feordering occurs in Feordering occurs in Fe----Al, FeAl, FeAl, FeAl, Fe----Si systems?Si systems?Si systems?Si systems?
• Prediction of ordering tendency without firstPrediction of ordering tendency without firstPrediction of ordering tendency without firstPrediction of ordering tendency without first----principles calculation?principles calculation?principles calculation?principles calculation?
Special Issue Special Issue Special Issue Special Issue –––– How to avoid B2/D0How to avoid B2/D0How to avoid B2/D0How to avoid B2/D03333 ordering?ordering?ordering?ordering?
Why B2/D0Why B2/D0Why B2/D0Why B2/D03333 ordering in Feordering in Feordering in Feordering in Fe----Al & FeAl & FeAl & FeAl & Fe----Si systems? Si systems? Si systems? Si systems?
29 Byeong-Joo Leehttp://cmse.postech.ac.kr
Interaction parameter L0 of BCC (or FCC if BCC doesn’t exist) FeInteraction parameter L0 of BCC (or FCC if BCC doesn’t exist) FeInteraction parameter L0 of BCC (or FCC if BCC doesn’t exist) FeInteraction parameter L0 of BCC (or FCC if BCC doesn’t exist) Fe----M and AlM and AlM and AlM and Al----M alloysM alloysM alloysM alloys
• Thermodynamic description for the FeThermodynamic description for the FeThermodynamic description for the FeThermodynamic description for the Fe----MnMnMnMn----AlAlAlAl----C system C system C system C system that can be used for calculation of phase equilibria that can be used for calculation of phase equilibria that can be used for calculation of phase equilibria that can be used for calculation of phase equilibria among among among among bcc, fcc, (Fe,Mn)bcc, fcc, (Fe,Mn)bcc, fcc, (Fe,Mn)bcc, fcc, (Fe,Mn)3333AlC AlC AlC AlC carbide is now availablecarbide is now availablecarbide is now availablecarbide is now availablefor disordered regionfor disordered regionfor disordered regionfor disordered region....
ConclusionConclusionConclusionConclusionThermodynamic Calculation on the Stability of (Thermodynamic Calculation on the Stability of (Thermodynamic Calculation on the Stability of (Thermodynamic Calculation on the Stability of (Thermodynamic Calculation on the Stability of (Thermodynamic Calculation on the Stability of (Thermodynamic Calculation on the Stability of (Thermodynamic Calculation on the Stability of (Fe,MnFe,MnFe,MnFe,MnFe,MnFe,MnFe,MnFe,Mn))))))))33333333AlC Carbide in High Aluminum SteelsAlC Carbide in High Aluminum SteelsAlC Carbide in High Aluminum SteelsAlC Carbide in High Aluminum SteelsAlC Carbide in High Aluminum SteelsAlC Carbide in High Aluminum SteelsAlC Carbide in High Aluminum SteelsAlC Carbide in High Aluminum Steels
30 Byeong-Joo Leehttp://cmse.postech.ac.kr
• An extension to An extension to An extension to An extension to FeFeFeFe----CCCC----MnMnMnMn----AlAlAlAl----SiSiSiSi----NNNN----PPPP----SSSS----CrCrCrCr----MoMoMoMo----NiNiNiNi----VVVV----WWWW----TiTiTiTi----NbNbNbNb----B system was made (B system was made (B system was made (B system was made (for for for for FeFeFeFe----rich regionrich regionrich regionrich region).).).).
• A scheme for alloy design of high Al steels is proposedA scheme for alloy design of high Al steels is proposedA scheme for alloy design of high Al steels is proposedA scheme for alloy design of high Al steels is proposedpaying attention to the paying attention to the paying attention to the paying attention to the austeniteausteniteausteniteaustenite/ferrite transformation /ferrite transformation /ferrite transformation /ferrite transformation and and and and orderingorderingorderingordering....
Interatomic Potential Interatomic Potential Interatomic Potential Interatomic Potential –––– pure Fe and Al pure Fe and Al pure Fe and Al pure Fe and Al [PRB 64, 184102 (2001); 68, 144112 (2003)]
Brief review on the possible crystal structures in Fe-Al binary system
� B2 structure (FeAl)
Dislocation Statics in FeDislocation Statics in FeDislocation Statics in FeDislocation Statics in Fe----Al binary alloysAl binary alloysAl binary alloysAl binary alloys
33 Byeong-Joo Leehttp://cmse.postech.ac.kr
Purpose� To understand dislocation structures of Fe-Al system in atomic level� To obtain the dependency of stress-strain responses on crystal structures