MatCalc relevant publications


Following is a selection of publications related to MatCalc development and application ...

General precipitation modeling

  • E. Kozeschnik, “Modeling Solid-State Precipitation”, Momentum Press, LLC, ISBN 978-1-60650-062-0, 2013, 464 pages.

Nucleation Kinetics

  • J. Zenisek, E. Kozeschnik, J. Svoboda and F.D. Fischer, „Modelling the role of compositional fluctuations in nucleation kinetics", Acta Mater. 91 (2015) 365-376.
  • B. Sonderegger and E. Kozeschnik, „Interfacial energy of diffuse phase boundaries in the generalized broken-bond approach“, Metal. Mater. Trans 41A (2010) 3262-3269.
  • B. Sonderegger and E. Kozeschnik, „Size dependence of the interfacial energy in the generalized nearest-neighbor broken-bond approach", Scripta Mater. 60 (2009) 635-638.
  • B. Sonderegger and E. Kozeschnik, „Generalized nearest neighbor – broken bond analysis of randomly oriented coherent interfaces in multi-component fcc and bcc structures", Metall. Mater. Trans., 40A (2009) 499-510.
  • E. Kozeschnik, "Thermodynamic prediction of the equilibrium chemical composition of critical nuclei: bcc Cu precipitation in alpha-Fe", Scripta Mater., 59 (2008) 1018-1021.

Precipitation Kinetics - modeling

  • J. Svoboda, F.D. Fischer, H. Riedel and E. Kozeschnik, "Precipitate growth in multi-component systems with stress relaxation by diffusion and creep", Int. J. Plast. 82 (2016) 112-126.
  • J. Svoboda, Y. V. Shan, E. Kozeschnik and F. D. Fischer, "A thermokinetic model for Mg–Si couple formation in Al–Mg–Si alloys", Model. Simul. Mater. Sci. Eng. 24 (2016) 035021 (16p).
  • J. Svoboda, G. Zickler, E. Kozeschnik and F.D. Fischer, "Kinetics of interstitial segregation in Cottrell atmospheres and grain boundaries", Philos. Mag. Lett. 95 (2015) 458-465.
  • G. Stechauner and E. Kozeschnik, "Thermo-kinetic modeling of Cu precipitation in alpha-Fe", Acta Mater. 100 (2015) 135-146.
  • G. Stechauner and E. Kozeschnik, "Assessment of substitutional self-diffusion along short-circuit paths in Al, Fe and Ni", CALPHAD 47 (2014) 92-99.
  • P. Warczok, J. Zenisek and E. Kozeschnik, „Atomistic and continuums modeling of cluster migration and coagulation in precipitation reactions“, Comp. Mater. Sci. 60 (2012) 59-65.
  • B. Sonderegger, I. Holzer, E. Kozeschnik and Ch. Sommitsch, „Particle distance distributions and their effect on precipitation strengthening“, Comp. Meth. Mater. Sci. 11 (2011) 148-153.
  • F.D. Fischer, J. Svoboda, F. Appel and E. Kozeschnik, „Modeling of excess vacancy annihilation at different types of sinks“, Acta Mater. 59 (2011) 3463-3472.
  • I. Holzer and E. Kozeschnik, "Computer simulation of the yield strength evolution in Cu-precipitation strengthened ferritic steel", Mater. Sci. Eng. A 527 (2010) 3546-3551.
  • E. Kozeschnik, J. Svoboda, R. Radis and F.D. Fischer, "Mean-field model for the growth and coarsening of stoichiometric precipitates at grain boundaries", Model. Simul. Mater. Sci. Eng. 18 (2010) 015011 (19pp).
  • E. Kozeschnik, "Thermodynamic prediction of the equilibrium chemical composition of critical nuclei: bcc Cu precipitation in alpha-Fe", Scripta Mater., 59 (2008) 1018-1021.
  • E. Kozeschnik, J. Svoboda, and F.D. Fischer, „Shape factors in modeling of precipitation", Mater. Sci. Eng. A, 441, 2006, 68-72.
  • E. Kozeschnik, J. Svoboda, F. D. Fischer , "Modified evolution equations for the precipitation kinetics of complex phases in multi-component systems", CALPHAD, 28 (4), 2005, 379-382.
  • J. Svoboda, F.D. Fischer, P. Fratzl, E. Kozeschnik, "Modelling of kinetics in multi-component multi-phase systems with spherical precipitates: I: Theory", Mater. Sci. Eng. A, 2004, 385 (1-2) 166-174.
  • J. Svoboda, F.D. Fischer, P. Fratzl, E. Kozeschnik, "Modelling of kinetics in multi-component multi-phase systems with spherical precipitates: II: Numerical solution and application", Mater. Sci. Eng. A, 2004, 385 (1-2) 157-165.

Precipitation Kinetics - microstructure evolution

  • H. Buken, P. Sherstnev and E. Kozeschnik, "A state parameter-based model for static recrystallization interacting with precipitation", Model. Simul. Mater. Sci. Eng, 24 (2016) 035006 (7p).
  • H. Buken and E. Kozeschnik, "A model for static recrystallization with simultaneous precipitation and solute drag", Metall. Mater. Trans. A (2016).
  • F.D. Fischer, J. Svoboda, T. Antretter and E. Kozeschnik, "Relaxation of a precipitate misfit stress state by creep in the matrix", Int. J. Plast. 64 (2015) 164-176.
  • J. Svoboda, Y.V. Shan, E. Kozeschnik and F.D. Fischer, "Determination of depths of multiple traps for interstitials and their influence on diffusion kinetics", Model. Simul. Mater. Sci. Eng. 22 (2014) 1-16.
  • L.C. Whitmore, M.R. Ahmadi and M. Stockinger, E. Povoden-Karadeniz, E. Kozeschnik, H. Leitner, "Microstructural investigation of thermally aged nickel-based superalloy 718Plus", Mater. Sci. Eng. A 594 (2014) 253-259.
  • F.D. Fischer, J. Svoboda, E. Kozeschnik, "Interstitial diffusion in systems with multiple sorts of traps", Model. Sim. Mater. Sci. Eng. 21 (2013) 025008 (13p).
  • J. Svoboda, Y.V. Shan, E. Kozeschnik and F.D. Fischer, "Determination of depths of traps for interstitials from thermodynamic data: a new view on carbon trapping and diffusion", Model. Sim. Mater. Sci. Eng. 21 (2013) 065012 (15p).
  • F. Appel, D Herrmann, F.D. Fischer, J. Svoboda and E. Kozeschnik, "Role of vacancies in work hardening and fatigue of TiAl alloys", Int. J. Plasticity, 42 (2013) 83-100.
  • M. Rath and E. Kozeschnik, "Coupled grain growth and precipitation modeling in multi-phase systems", Mater. Sci. Forum 753 (2013) 357-360.

Precipitation Kinetics - application

  • G. Stechauner, PhD thesis, "Simulation of Precipitation in Steel", 2017, TU Wien (download here).
  • M. Lückl, S. Zamberger and E. Kozeschnik, "Kinetics simulation of MnS precipitation in electrical steel", Steel Res. Int. 87 (2016) 271-275.
  • S. Zamberger, P. Lang, G. Klösch, J. Klarner and E. Kozeschnik, "Long-range diffusion of H in the presence of traps in a microalloyed steel", Comp. Mater. Sci. 113 (2016) 266-274.
  • S. Zamberger, PhD thesis, "Throug process modeling of microalloyed steel production", 2015, TU Wien (download here).
  • P. Lang, M. Rath, E. Kozeschnik and P. Rivera-Diaz-del-Castillo, "Modelling the influence of austenitisation temperature on hydrogen trapping in Nb containing martensitic steels", Scripta Mater. 101 (2015) 60-63.
  • J. Kreyca, A. Falahati and E. Kozeschnik, "Microstructure and flow stress modelling during plastic deformation of an aluminum alloy type A6061", Mater. Today Proc. 2S (2015) 107-112.
  • S. Zamberger, L.C. Whitmore, S. Krisam, T. Wojcik and E. Kozeschnik, "Experimental and computational study of cementite precipitation in tempered martensite", Model. Simul. Mater. Sci. Eng. 23 (2015) 055012 (22p).
  • T. Weisz, P. Warczok, T. Ebner, A. Falahati and E. Kozeschnik, "Simulation of natural aging in Al-Mg-Si alloys", Mater. Sci. Forum 828-829 (2015) 468-473.
  • J. Shim, E. Povoden-Karadeniz, E. Kozeschnik and B. Wirth, "Modeling precipitation thermodynamics and kinetics in type 316 austenitic stainless steels with varying composition as an initial step toward predicting phase stability during irradiation", J. Nucl. Mater. 462 (2015) 250-257.
  • A. Timoshenkov, P. Warczok, M. Albu, J. Klarner, E. Kozeschnik, G. Gruber and C. Sommitsch, "Influence of deformation on phase transformation and precipitation of steels for oil country tubular goods", Steel. Res. Int. 85 (2014) 954-967.
  • E. Povoden-Karadeniz, E. Eidenberger, P. Lang, G. Stechauner, H. Leitner and E. Kozeschnik, "Simulation of precipitate evolution in Fe-25 Co-15 Mo with Si addition based on computational thermodynamics", J. Alloys Compd. 587 (2014), 158-170.
  • S. Pogatscher, E. Kozeschnik, H. Antrekowitsch, M. Werinos, S. S. A. Gerstl, J. F. Löffler and P.J. Uggowitzer, "Process-controlled suppression of natural aging in an Al-Mg-Si alloy", Scripta Mater. 89 (2014) 53-56.
  • M. Nöhrer, W. Mayer, S. Primig, S. Zamberger, E. Kozeschnik, H. Leitner, "Influence of deformation on the precipitation behavior of Nb(CN) in austenite and ferrite", Metall. Mater. Trans. A, 45 (2014) 4210-4219.
  • S. Zamberger, T. Wojcik, J. Klarner, G. Klösch, H. Schifferl and E. Kozeschnik, "Computational and Experimental Analysis of Carbo-Nitride Precipitation in Tempered Martensite", Steel Res. Int. 84 (2013) 20-30.
  • J. Farren, A. Hunter, J. Dupont, C. Robino, E. Kozeschnik and D. Seidman, "Microstructural Evolution and Mechanical Properties of Simulated Heat-Affected Zones in an Iron-Copper Based Multicomponent Steel", Welding Journal, 92 (2013) 140-147.
  • E. Povoden-Karadeniz and E. Kozeschnik, „Simulation of Precipitation Kinetics and Precipitation Strengthening of B2-precipitates in Martensitic PH 13–8 Mo Steel“, ISIJ Int. 52 (2012) 610-615.
  • R. Radis, Ch. Schlacher, E. Kozeschnik, P. Mayr, N. Enzinger, H. Schröttner and Ch. Sommitsch, „Loss of Ductility caused by AlN precipitation in Hadfield steel“, Metal. Mater. Trans. 43A (2012) 1132-1139.
  • A. Falahati, P. Lang and E. Kozeschnik, „Precipitation in Al-alloy 6016 – the role of excess vacancies“, Mater. Sci. Forum 706-709 (2012) 317-322.
  • S. Zamberger and E. Kozeschnik, "Carbo-nitride Precipitation in Tempered Martensite – Computer Simulation and Experiment", Mater. Sci. Forum 706-709 (2012) 1586-1591.
  • P. Warczok, D. Reith, M. Schober, H. Leitner, R. Podloucky and E. Kozeschnik, “Investigation of Cu precipitation in bcc-Fe – Comparison of numerical analysis with experiment”, Int. J. Mat. Res. 102 (2011) 709-716.
  • R. Radis, S. Schwarz, S. Zamberger and E. Kozeschnik, „AlN precipitation during isothermal annealing of ultra low carbon steel“, Steel Res. Int. 82 (2011) 905-910.
  • A. Falahati, E. Povoden-Karadeniz, P. Lang, P. Warczok and E. Kozeschnik, „Thermo-kinetic computer simulation of differential scanning calorimetry curves of AlMgSi alloys", Int. J. Mater. Res. 101 (2010) 1089-1096.
  • R. Radis and E. Kozeschnik, "Concurrent Precipitation of AlN and VN in Microalloyed Steel", Steel Res. Int. 81 (2010) 681-685.
  • R. Radis, PhD thesis, "Numerical Simulation of the Precipitation Kinetics of Nitrides and Carbides in Microalloyed Steel", 2010, Graz University of Technology (download here).
  • I. Holzer, PhD thesis, "Modelling and Simulation of Strengthening in Complex Martensitic 9-12% Cr Steel and a Binary Fe-Cu Alloy", 2010, Graz University of Technology (download here).
  • M. Pudar, S. Zamberger, K. Spiradek-Hahn, R. Radis and E. Kozeschnik, "Computational Analysis of Precipitation during Continuous Casting of Microalloyed Steel", Steel Res. Int. 81 (2010) 372-380.
  • G. A. Zickler, R. Radis, R. Schnitzer, E. Kozeschnik, M. Stockinger and H. Leitner, "The Precipitation Behavior of Superalloy ATI Allvac 718Plus", Adv. Eng. Mater. 12 (2010) 176-183.
  • Jae-Hyeok Shim, E. Kozeschnik, Woo-Sang Jung, Seung-Cheol Lee, Dong-Ik Kim, Jin-Yoo Suh, Young-Su Lee and Young Whan Cho, "Numerical simulation of long-term precipitate evolution in austenitic heat-resistant steels", CALPHAD 34 (2010) 105-112.
  • R. Schnitzer, R. Radis, M. Nöhrer, M. Schober, R. Hochfellner, S. Zinner, E. Povoden-Karadeniz, E. Kozeschnik and H. Leitner, "Reverted austenite in PH 13-8 Mo maraging steels", Mater. Chem. Phys. 122 (2010) 138-145.
  • R. Radis and E. Kozeschnik, "Kinetics of AlN precipitation in microalloyed steel", Model. Simul. Mater. Sci. Eng. 18 (2010) 055003 (16pp).
  • B. Sonderegger, E. Kozeschnik, H. Leitner, H. Clemens, J. Svoboda, F.D. Fischer and P. Staron, „Kinetics of Precipitation in a Complex Hot-Work Tool Steel". Steel Res. Int., 81 (2010) 64-73.
  • R. Radis, M. Schaffer, M. Albu, G. Kothleitner, P. Pölt and E. Kozeschnik, "Multimodal size distributions of g' precipitates during continuous cooling of UDIMET 720 Li", Acta Mater, 57 (2009) 5739-5747.
  • B. Sonderegger, E. Kozeschnik, H. Leitner, H. Clemens, J. Svoboda and F.D. Fischer, „Computational analysis of the precipitation kinetics in a complex tool steel", Int. J. Mat. Res. 99 (4), 2008, 410-415.
  • I. Holzer and E. Kozeschnik, „Predicted precipitate back-stress and creep rupture strength of the advanced 9-12 % Cr steel COST E2", Int. J. Mat. Res. 99 (4), 2008, 416-421.
  • E. Kozeschnik, I. Holzer and B. Sonderegger, "On the potential for improving equilibrium thermodynamic databases with kinetic simulations", J. Phase Equil. Diff., 2007, 64-71.
  • E. Kozeschnik, B. Sonderegger, I. Holzer, J. Rajek and H. Cerjak, „Computer Simulation of the Precipitate Evolution during Industrial Heat Treatment of Complex Alloys ", Materials Science Forum, Vols 539-543, 2007, 2431-2436.
  • H. Leitner, M. Bischof, H. Clemens, S. Erlach, B. Sonderegger, E. Kozeschnik, J. Svoboda, F. D. Fischer, „Precipitation behaviour of a complex steel", Adv. Eng. Mater., 8 (11), 2006, 1066-1077.
  • B. Sonderegger, E. Kozeschnik, M. Bischof, H. Leitner, H. Clemens, J. Svoboda, F. D. Fischer, Proc. 7th Tooling Conference, TOOL06, 2.-5. May 2006, Torino, Italy, „Characterization and simulation of precipitation kinetics during heat treatment of the hot-work tool steel X 38 CrMoV 5-3", 2006, 533-540.
  • J. Rajek, PhD thesis, "Computer simulation of precipitation kinetics in solid metals and application to the complex power plant steel CB8", 2005 (download here).
  • E. Kozeschnik, J. Svoboda, F.D. Fischer, "On the role of chemical composition in multi-component nucleation", Proc. Int. Conference Solid-Solid Phase Transformations in Inorganic Materials, PTM 2005, Pointe Hilton Squaw Peak Resort, Phoenix, AZ, USA, 29.5.-3.6.2005, 2005, 301-310.
  • V. A. Yardley, Y. De Carlan, E. Kozeschnik, S. Yamasaki,"Carbide precipitation in multiply-alloyed steels: comparison between calculation and experiment using two models", Proc. Journees d'Automne 2005, Societe Francaise de Metallurgie et de Materiaux, 25.-27.10.2005,Paris, France, 107-108.
  • J. Rajek, E. Kozeschnik and H. Cerjak, "Computer Simulation of precipitation in a complex 9-12% Cr-steel during fabrication heat treatment", Proc. "EPRI 4th Int. Conf. Advances in Materials Technology for Fossil Power Plants", Hilton head island, US, (2004), 1-22.
  • H. Leitner, P. Staron, M. Bischof, H. Clemens, E. Kozeschnik, J. Svoboda, F. D. Fischer, "Coarsening of Secondary Hardening Carbides in a Hot-Work Tool Steel: Experiments and Simulation", Proceedings of MS&T 2004, 26.-29.9.New Orleans, 2004, 623-632.
  • J. Rajek, E. Kozeschnik ,H. Cerjak, "Simulation of the thermal history of a complex 9-12% Cr steel used in modern steam power plants", 8th Ultra-Steel Workshop, National Institute for Materials Science Japan, Tsukuba, 21.-22.7.2004, 340-341.
  • J. Rajek, E. Kozeschnik, H. Cerjak, "Simulation of Precipitation in a Complex 9-12% Cr Steel for Modern Steam Power Plants", Pproceedings of Material Science & Technology 2003, USA November 2003

Moving phase boundaries

  • J. Svoboda, E. Gamsjäger, F.D. Fischer, Y. Liu and E. Kozeschnik, „Diffusion processes in a migrating interface: The thick-interface model“, Acta Mater. 59 (2011) 4775-4686.

Equilibrium and Non-Equilibrium Thermodynamics

  • E. Povoden-Karadeniz, P. Lang, F Moszner, S Pogatscher, A. Ruban, P.J. Uggowitzer and E. Kozeschnik, "Thermodynamics of Pd-Mn phases and extension to the Fe-Mn-Pd system", CALPHAD 51 (2015) 314-333.
  • E. Povoden-Karadeniz, D. Cirstea, P. Lang, T. Wojcik and E. Kozeschnik, "Thermodynamics of Ti-Ni shape memory alloys", 41 (2013) 128-139.
  • E. Povoden-Karadeniz, P. Lang, P. Warczok, A. Falahati, W. Jun and E. Kozeschnik, "CALPHAD modeling of metastable phases in the Al-Mg-Si system", CALPHAD 43 (2013) 94-104.
  • M. Maalekian and E. Kozeschnik, „A thermodynamic model for carbon trapping in lattice defects", CALPHAD 32 (2008) 650-654.
  • E. Kozeschnik, "Thermodynamic prediction of the equilibrium chemical composition of critical nuclei: bcc Cu precipitation in alpha-Fe", Scripta Mater., 59 (2008) 1018-1021.
  • E. Kozeschnik and H.K.D.H. Bhadeshia, "Influence of Silicon on Cementite Precipitation in Steels", Mater. Sci. Techn. 24 (3), 2008, 343-347.
  • G. Dimmler, P. Weinert, E. Kozeschnik, H. Cerjak, "Quantification of the Laves phase in advanced 9–12% Cr steels using a standard SEM", Materials Characterization, Volume 51, Issue 5, December 2003, Pages 341-352.
  • Kozeschnik E, Buchmayr B., "MatCalc—a simulation tool for multicomponent thermodynamics, diffusion and phase transformation kinetics", Mathematical modelling of weld phenomena 5. London Institute of Materials; 2001. p. 349– 61.
  • J. M. Vitek, E. Kozeschnik, S. A. David, "Simulating the ferrite-to-austenite transformation in stainless steel welds", Calphad, Volume 25, Issue 2, June 2001, Pages 217-230.
  • E. Kozeschnik, "A numerical model for evaluation of unconstrained and compositionally constrained thermodynamic equilibria", Calphad, Volume 24, Issue 3, September 2000, Pages 245-252
  • E. Kozeschnik, J. M. Vitek, "Ortho-equilibrium and para-equilibrium phase diagrams for interstitial / substitutional iron alloys", Calphad, Volume 24, Issue 4, December 2000, Pages 495-502
  • E. Kozeschnik, "A Discussion of Phase Transformations in Fe-C-Mn as affected by paraequilibrium constraints", J. Phase Equil., 2000, 21 (4), 336-341.

Scheil Simulation

  • E. Kozeschnik, W. Rindler and B. Buchmayr, „Scheil-Gulliver simulation with partial redistribution of fast diffusers and simultaneous solid-solid phase transformations", Int. J. Mater. Res., 98 (9), 2007, 826-831.
  • W. Rindler, E. Kozeschnik and B. Buchmayr, "Computer simulation of the brittle temperature range (BTR) for hot cracking in steels", Steel Res., 2000, 71 (11), 460-465.
  • E. Kozeschnik, "A Scheil-Gulliver Model with Back-Diffusion Applied to the Micro Segregation of Chromium in Fe-Cr-C Alloys", Met. Mater. Trans., 2000, 31A, 1682-1684.

Diffusion in Dispersed Systems

  • E. Kozeschnik, P. Warbichler, I. Letofsky-Papst, S. Brett and B. Buchmayr, "Dissimilar 2.25Cr-9Cr and 2Cr-0.5CrMoV steel welds: II. Identification of precipitates", Sci. Techn. Weld. Join., 2002, 7 (2), 69-76.
  • E. Kozeschnik, P. Pölt, S. Brett and B. Buchmayr, "Dissimilar 2.25Cr-9Cr and 2Cr-0.5CrMoV steel welds: I. Characterisation of the weld zone and numerical simulation", Sci. Techn. Weld. Join., 2002, 7 (2), 63-68.
  • E. Kozeschnik, "Multi-Component Diffusion Simulation based on Finite Elements", Metall. Mater. Trans., 1999, 30A, 2575-2582.

Microstructure <-> property relationship

  • M. Ahmadi, PhD thesis, "Precipitation strenghtening in multi-particle systems", 2014, TU Wien (download here).
  • M.R. Ahmadi, B. Sonderegger, E. Povoden-Karadeniz, A. Falahati, E. Kozeschnik, "Precipitate strengthening of non-spherical precipitates extended in < 100 > or {100} direction in fcc crystals", Mater. Sci. Eng. A, 590 (2014), 262-266.
  • M.R. Ahmadi, E. Povoden-Karadeniz, B. Sonderegger, K. Öksüz, A. Falahati, E. Kozeschnik, "A model for coherency strengthening of large precipitates", Scripta Mater. 84-85 (2014) 47-50.
  • M.R. Ahmadi, E. Povoden-Karadeniz, K. Öksüz, A. Falahati, E. Kozeschnik, "A model for precipitation strengthening in multi-particle systems", Comp. Mater. Sci. 91 (2014) 173-186.