The scientific tool box for enjoyable computational materials engineering © MatCalc (2011)
 
 
 
 
 
 
 
 
   
 
   


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

 

Nucleation Kinetics

  • 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

  • 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.
  • 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 - application

  • I. Holzer, PhD thesis, "Modelling and Simulation of Strengthening in Complex Martensitic 9-12% Cr Steel and a Binary Fe-Cu Alloy", 2010 (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

 


Equilibrium and Non-Equilibrium Thermodynamics

  • 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.
  • Quantification of the Laves phase in advanced 9–12% Cr steels using a standard SEM
    G. Dimmler, P. Weinert, E. Kozeschnik, H. Cerjak, Materials Characterization, Volume 51, Issue 5, December 2003, Pages 341-352
  • MatCalc—a simulation tool for multicomponent thermodynamics, diffusion and phase transformation kinetics.
    Kozeschnik E, Buchmayr B., Mathematical modelling of weld phenomena 5. London Institute of Materials; 2001. p. 349– 61
  • Simulating the ferrite-to-austenite transformation in stainless steel welds
    J. M. Vitek, E. Kozeschnik, S. A. David, Calphad, Volume 25, Issue 2, June 2001, Pages 217-230
  • A numerical model for evaluation of unconstrained and compositionally constrained thermodynamic equilibria
    E. Kozeschnik, Calphad, Volume 24, Issue 3, September 2000, Pages 245-252
  • Ortho-equilibrium and para-equilibrium phase diagrams for interstitial / substitutional iron alloys
    E. Kozeschnik, J. M. Vitek, Calphad, Volume 24, Issue 4, December 2000, Pages 495-502
  • A Discussion of Phase Transformations in Fe-C-Mn as affected by paraequilibrium constraints
    E. Kozeschnik, 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.
  • Computer simulation of the brittle temperature range (BTR) for hot cracking in steels
    W. Rindler, E. Kozeschnik and B. Buchmayr:, Steel Res., 2000, 71 (11), 460-465.
  • A Scheil-Gulliver Model with Back-Diffusion Applied to the Micro Segregation of Chromium in Fe-Cr-C Alloys
    E. Kozeschnik, Met. Mater. Trans., 2000, 31A, 1682-1684.

Diffusion in Dispersed Systems

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

‹‹ to the Top ››