SFB 761: Steel - Ab Initio. Quantum Mechanics Guided Design of New Fe-based Materials
Chemistry
Mechanical and Industrial Engineering
Physics
Final Report Abstract
In the Collaborative Research Centre 761 "Steel ab initio - quantum mechanics guided design of new Fe based materials", scientists and engineers from RWTH Aachen University and the Max Planck Institute for Iron Research have conducted research on mechanism-controlled material development with the particular example of high manganese alloyed steels. From 2007 to 2019, a total of 55 part projects and 4 transfer projects with industrial participation (some running until 2021) have dealt with material and process design as well as material characterization. The idea of the Collaborative Research Centre was to develop a methodologically new approach for the design of structural materials. Since the mid-1990s, considerable progress had been achieved in modelling and measurement technology, so that a systematic knowledge-based development of the particularly demanding new material group of high manganese alloyed steels could be tackled. With these high Mn steels (up to 30 wt.% Mn) extraordinary phenomena in plastic deformation are observed and on this basis, exeptional property combinations can be realized. As a central scientific working hypothesis, it was assumed that the stacking fault energy in particular controls the deformation mechanisms. The stacking fault energy thus served as a parameter for the development of processes and materials, as it is experimentally accessible and can also be calculated with modern ab initio methods. The challenge was therefore to combine scientific theories based solely on physical and chemical parameters with established engineering concepts in materials engineering. The participating researchers from various engineering disciplines, from physics and from chemistry have developed and applied models and methods from the atomistic to the macroscopic scale. The scientific and technical interest in high Mn steels has grown significantly in recent years. Current considerations involve transferring the deformation mechanisms observed in a fully austenitic high Mn steels (SLIP: dislocation slip, TRIP: Transformation Induced Plasticity, TWIP: TWinning Induced Plasticity, MBIP: MicroBand Induced Plasticity) to the multiphase austenitic/martensitic microstructure in medium Mn steels. In addition to lower alloying costs due to lower manganese contents, this promises easier integration of these materials into the current industrial infrastructure. At the same time, the property profile can be adapted to a wide range of component requirements. Common to all new steel concepts of the so-called "Advanced High Strength Steels" (AHSS 1st, 2nd, 3rd generation) is a controlled microstructure adjustment on the nanometer scale. Important results of the Collaborative Research Center are that with sophisticated simulation methods, e.g. based on ab initio calculations, a basic understanding of the occurrence of the various deformation mechanisms and the resulting material properties can be achieved. With newly developed characterization methods, e.g. by combining SEM, TEM and APT investigations, the project has enabled new insights into the nanostructuring of microstructures and local segregation phenomena of alloying and accompanying elements. Experimental evaluation of different process chains up to the presentation of a demonstrator component was possible and potentials for the application of the new steel groups could be shown. Looking back on twelve years of intensive cooperation, it can be stated that it has been possible to use modelling approaches on different scales up to ab initio methods for the development of a new class of metallic structural materials. From today's perspective, these approaches as well as the further development of characterization methods are necessary for the design of materials structured on the nanometer scale and for the understanding of the metallurgical phenomena occurring here. A great potential for the future development of new iron-based materials is seen.
Publications
- Elastic properties of Fe-Mn random alloys studied by ab initio calculations, Appl. Phys. Lett. 91 (2007), 191904
D. Music, T. Takahashi, L. Vitos, C. Asker, I. A. Abrikosov, J. M. Schneider
(See online at https://doi.org/10.1063/1.2807677) - Derivation and Variation in Composition-Dependent Stacking Fault Energy Maps Based on Subregular Solution Model in High-Manganese Steel, Metallurgical and Materials Transactions A 40 (2009) Nr. 13, S. 3076-3090
A. Saeed-Akbari, J. Imlau, U. Prahl, W. Bleck
(See online at https://doi.org/10.1007/s11661-009-0050-8) - Thermodynamic properties of cementite (Fe3C), Calphad 34 (2010) S. 129-133
B. Hallstedt, D. Djurovic, J. von Appen, R. Dronskowski, A. Dick, F. Körmann, T. Hickel, J. Neugebauer
(See online at https://doi.org/10.1016/j.calphad.2010.01.004) - Carbon‐Induced Ordering in Manganese‐Rich Austenite — A Density‐Functional Total‐Energy and Chemical‐Bonding Study, Steel Research International 82 (2011) Nr. 2, S. 101-107
J. v. Appen, R. Dronskowski
(See online at https://doi.org/10.1002/srin.201000260) - Thermodynamic assessment of the Fe–Mn–C system, Calphad 35 (2011) Nr. 4, S. 479-491
D. Djurovic, B. Hallstedt, J. v. Appen, R. Dronskowski
(See online at https://doi.org/10.1016/j.calphad.2011.08.002) - Advancing density functional theory to finite temperatures: methods and applications in steel design, Journal of Physics: Condensed Matter 24 (2012) 053202
T. Hickel, B. Grabowski, F. Körmann, J. Neugebauer
(See online at https://doi.org/10.1088/0953-8984/24/5/053202) - Elastic properties of face-centred cubic Fe-Mn-C studied by nanoindentation and ab initio calculations, Acta Materialia 60 (2012), 6025
S. Reeh, D. Music, T. Gebhardt, M. Kasprzak, T. Jäpel, S. Zaefferer, D. Raabe, S. Richter, A. Schwedt, J. Mayer, B. Wietbrock, G. Hirt, J. M. Schneider
(See online at https://doi.org/10.1016/j.actamat.2012.07.038) - Atomic-scale investigation of ε and θ precipitates in bainite in 100Cr6 bearing steel by atom probe tomography and ab initio calculations, Acta Materialia, 61 (2013) Nr. 20, S. 7582-7590
W. Song. J. v. Appen, P. Choi, R. Dronskowski, D. Raabe, W. Bleck
(See online at https://doi.org/10.1016/j.actamat.2013.08.051) - Microstructure Analysis of High-manganese TWIP Steels Produced via Strip Casting. International Journal of Material Forming, Special Issue ESAFORM, Key Engineering Materials, 554-557 (2013) S. 553-561
M. Daamen, S. Richter, G. Hirt
(See online at https://doi.org/10.4028/www.scientific.net/KEM.554-557.553) - Revealing the strain-hardening behavior of twinning induced plasticity steels: Theory, simulations, experiments. Acta Materialia 61 (2013) Nr. 2 S. 494-510
D. R. Steinmetz, T. Jäpel, B. Wietbrock, P. Eisenlohr, I. Gutierrez-Urrutia, A. Saeed-Akbari, T. Hickel, F. Roters, D. Raabe
(See online at https://doi.org/10.1016/j.actamat.2012.09.064) - Tribosynthesis of Fe3−xMnxC Phases via Mechanical Alloying and Annealing, Z. Naturforsch. 68b (2013) S. 1180–1184
H. Dierkes, A. Möller. R. Dronskowski
(See online at https://doi.org/10.5560/znb.2013-3194) - Control of Strain Hardening Behavior in High-Mn Austenitic Steels, Acta Metallurgica Sinica (English Letters) 27 (2014) Nr. 3, S. 546-556
W. Song, T. Ingendahl, W. Bleck
(See online at https://doi.org/10.1007/s40195-014-0084-9) - Coupling of Crystal Plasticity Finite Element and Phase Field Methods for the Prediction of SRX Kinetics after Hot Working, Steel Research International 85 (2014) S. 999–1009
O. Güvenç, M. Bambach, G. Hirt
(See online at https://doi.org/10.1002/srin.201300191) - Development of efficient production routes based on strip casting for advanced high strength steels for crash-relevant parts, CIRP Annals - Manufacturing Technology 63 (2014) S. 265–268
M. Daamen, O. Güvenç, M. Bambach, G. Hirt
(See online at https://doi.org/10.1016/j.cirp.2014.03.025) - Impact of nanodiffusion on the stacking fault energy in high-strength steels, Acta Materialia 75 (2014) S. 147–155
T. Hickel, S. Sandlöbes, R.K.W. Marceau, A. Dick, I. Bleskov, J. Neugebauer, D. Raabe
(See online at https://doi.org/10.1016/j.actamat.2014.04.062) - Temperature Dependent Magnon-Phonon Coupling in bcc Fe from Theory and Experiment, Physical Review Letters 113 (2014) 165503
F. Körmann, B. Grabowski, B. Dutta, T. Hickel, L. Mauger, B. Fultz, J. Neugebauer
(See online at https://doi.org/10.1103/physrevlett.113.165503) - Combining structural and chemical information at the nanometer scale by correlative transmission electron microscopy and atom probe tomography, Ultramicroscopy 153 (2015) S. 32-39
M. Herbig, P. Choi, D. Raabe
(See online at https://doi.org/10.1016/j.ultramic.2015.02.003) - Effects of grain size on hydrogen embrittlement in a Fe-22Mn-0.6C TWIP steel, International journal of hydrogen energy 40 (2015) Nr. 33, S. 10687-10696
N. Zan, H. Ding, X. Guo, Z. Tang, W. Bleck
(See online at https://doi.org/10.1016/j.ijhydene.2015.06.112) - EP 2 924 131 A1 Austenitic stainless steel. 30.9.2015; gleichlautende Patente in USA, CND, KOR, JP
A. Breuer, G. Brückner, L. Mosecker, W. Bleck
- ICME for Crashworthiness of TWIP Steels: From Ab Initio to the Crash Performance, JOM 67 (2015) S. 120–128
O. Güvenç, F. Roters, T. Hickel, M. Bambach
(See online at https://doi.org/10.1007/s11837-014-1192-8) - Linear complexions: Confined chemical and structural states at dislocations, Science 349 (2015) Nr. 6252, S. 1080-1083
M. Kuzmina, M. Herbig, D. Ponge, S. Sandlöbes, D. Raabe
(See online at https://doi.org/10.1126/science.aab2633) - Structural transformations among austenite, ferrite and cementite in Fe–C alloys: A unified theory based on ab initio simulations, Acta Materialia 99 (2015) S. 281–289
X. Zhang, T. Hickel, J. Rogal, S. Fähler, R. Drautz, J. Neugebauer
(See online at https://doi.org/10.1016/j.actamat.2015.07.075) - Twin-roll strip casting: A competitive alternative for the production of high-manganese steels with advanced mechanical properties, Materials Science and Engineering A 627 (2015), S. 72-81
M. Daamen, C. Haase, J. Dierdorf, D.A. Molodov, G. Hirt
(See online at https://doi.org/10.1016/j.msea.2014.12.069) - A crystal plasticity model for twinning- and transformationinduced plasticity, Acta Materialia 118 (2016) S. 140-151
S. L. Wong, M. Madivala, U. Prahl, F. Roters, D. Raabe
(See online at https://doi.org/10.1016/j.actamat.2016.07.032) - Enhancing the crashworthiness of high-manganese steel by strain-hardening engineering, and tailored folding by local heat-treatment, Materials & Design 110 (2016) S. 157-168
M. Bambach, L. Conrads, M. Daamen, O. Güvenç, G. Hirt
(See online at https://doi.org/10.1016/j.matdes.2016.07.065) - On the applicability of recovery annealing during processing of twinning-induced plasticity steels: potential and limitations, Materials Science and Engineering A 649 (2016) S. 74-84
C. Haase, T. Ingendahl, O. Güvenç, M. Bambach, W. Bleck, D.A. Molodov, L.A. Barrales-Mora, G. Gottstein
(See online at https://doi.org/10.1016/j.msea.2015.09.096) - Scale bridging description of coherent phase equilibria in the presence of surfaces and interfaces, Physical Review B 94 (2016) 134106
R. Spatschek, G. Gobbi, C. Hüter, A. Chakrabarty, U. Aydin, S. Brinckmann, J. Neugebauer
(See online at https://doi.org/10.1103/PhysRevB.94.134106) - Ab initio explanation of disorder and off-stoichiometry in Fe-Mn-Al-C κ carbides, Physical Review B 95 (2017) 104108
P. Dey, R. Nazarov, B. Dutta, M. Yao, M. Herbig, M. Friák, T. Hickel, D. Raabe, J. Neugebauer
(See online at https://doi.org/10.1103/PhysRevB.95.104108) - Influence of Intercritical Annealing on Microstructure and Mechanical Properties of a Medium Manganese Steel, Procedia Engineering 207 (2017), S. 1803-1808
M. Haupt, A. Dutta, D. Ponge, S. Sandlöbes, M. Nellessen, G. Hirt
(See online at https://doi.org/10.1016/j.proeng.2017.10.942) - On the deformation behavior of κ-carbide-free and κ-carbide-containing high-Mn light-weight steel, Acta Materialia 122 (2017) S. 332-343
C. Haase, C. Zehnder, T. Ingendahl, A. Bikar, F. Tang, B. Hallstedt, W. Hu, W. Bleck, D.A. Molodov
(See online at https://doi.org/10.1016/j.actamat.2016.10.006) - Synthesis, Crystal Structure, Magnetic Properties, and Stability of the Manganese-Rich “Mn3AlC” κ Phase, Inorg. Chem. 56 (2017) S. 1045−1048
H. Dierkes, J. v. Leusen, D. Bogdanovski, R. Dronskowski
(See online at https://doi.org/10.1021/acs.inorgchem.6b02816) - The Role of κ-Carbides as Hydrogen Traps in High-Mn Steels, Metals 7 (2017) 264
T. A. Timmerscheidt, P. Dey, D. Bogdanovski, J. von Appen, T. Hickel, J. Neugebauer R. Dronskowski
(See online at https://doi.org/10.3390/met7070264) - First-Principles Approaches to Metals, Alloys, and Metallic Compounds, Reprint of Metals Special Issue 8(9), 2018, 705
R. Dronskowski
(See online at https://doi.org/10.3390/met8090705) - On the Mn–C Short-Range Ordering in a High-Strength High-Ductility Steel: Small Angle Neutron Scattering and Ab Initio Investigation, Metals 8 (2018) Nr. 1, S. 44
W. Song, D. Bogdanovski, A.B. Yildiz, J. E. Houston, R. Dronskowski, W. Bleck
(See online at https://doi.org/10.3390/met8010044) - Temperature dependent strain hardening and fracture behavior of TWIP steel, International Journal of Plasticity 104 (2018) S. 80–103
M. Madivala, A. Schwedt, S. L. Wong, F. Roters, U. Prahl, W. Bleck
(See online at https://doi.org/10.1016/j.ijplas.2018.02.001) - Combined deformation twinning and short-range ordering causes serrated flow in high-manganese steels. Materials Science & Engineering A 746 (2019) S. 434-442
S. Sevsek, F. Brasche, C. Haase, W. Bleck
(See online at https://doi.org/10.1016/j.msea.2019.01.042) - DAMASK – The Düsseldorf Advanced Material Simulation Kit for modeling multi-physics crystal plasticity, thermal, and damage phenomena from the single crystal up to the component scale, Computational Materials Science 158 (2019) S. 420-478
F. Roters, M. Diehl, P. Shanthraj, P. Eisenlohr, C. Reuber, S.L. Wong, T. Maiti, A. Ebrahimi, T. Hochrainer, H.-O. Fabritius, S. Nikolov, M. Friák, N. Fujita, N. Grilli, K.G.F. Janssens, N. Jia, P.J.J. Kok, D. Ma, F. Meier, E. Werner, M. Stricker, D. Weygand, D. Raabe
(See online at https://doi.org/10.1016/j.commatsci.2018.04.030) - Macroscopic to nanoscopic in situ investigation on yielding mechanisms in ultrafine grained medium Mn steels: Role of the austenite-ferrite interface, Acta Materialia, 178 (2019), S. 10-25
B. Sun, Y. Ma, N. Vanderesse, R.S. Varanasi, W. Song, P. Bocher, D. Ponge, D. Raabe
(See online at https://doi.org/10.1016/j.actamat.2019.07.043) - Physical Metallurgy of high Manganese Steels, Reprint of Metals Special Issue 9 (7), 2019
W. Bleck, C. Haase
(See online at https://doi.org/10.3390/met9101053)
