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SFB/Transregio 103 SUPERALLOY SINGLE CRYSTALS
Publications
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Ab initio simulation of diffusion and segregation of alloying elements in the γ/γ’-microstructure of superalloys C2 All Bibtex Entries BibTEX
Identification of a multi-dimensional reaction coordinate for crystal nucleation in Ni3Al
Y. Liang, G. Díaz Leines, R. Drautz, J. Rogal
J. Chem. Phys. 152 (2020) pp. 224504
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Role of pre-ordered liquid in the selection mechanism of crystal polymorphs during nucleation
S. Menon, G. Díaz Leines, R. Drautz, J. Rogal
J. Chem. Phys. 153 (2020) pp. 104508
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Kinetic Monte Carlo simulations of vacancy diffusion in nondilute Ni-X (X=Re, W, Ta)
M. Grabowski, J. Rogal, R. Drautz
Phys. Rev. Mat. 2 (2018) article no.: 123402
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BOPfox program for tight-binding and analytic bond-order potential calculations
T. Hammerschmidt, B.S eiser, M.E. Ford, A.N. Ladines, S. Schreiber, N. Wang, J. Jenke, Y. Lysogorskiy, C. Teijeiro, M. Mrovec, M. Cak, E.R. Margine, D.G. Pettifor, R. Drautz
Comp. Phys. Comm. 235 (2018) pp. 221-233
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Development of single-crystal Ni-based superalloys based on multi-criteria numerical optimization and efficient use of refractory elements
M. Markl, A. Müller, N. Ritter, M. Hofmeister, D. Naujoks, H. Schaar, K. Abrahams, J. Frenzel, A.P.A. Subramanyam, A. Ludwig, J. Pfetzing-Micklich, T. Hammerschmidt, R. Drautz, I. Steinbach, R. Rettig, R.F. Singer, C. Körner
Met. Mat. Trans. A 49 (2018) pp. 4134-4145
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Electronic structure based descriptor for characterizing local atomic environments
J. Jenke, A.P.A. Subramanyam, M. Densow, T. Hammerschmidt, D.G. Pettifor, R. Drautz
Phys. Rev. B 98 (2018) 144102 (1-12)
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Diffusion of solutes in fcc Cobalt investigated by diffusion couples and first principles kinetic Monte Carlo
S. Neumeier, H.U. Rehman, J. Neuner, C.H. Zenk, S. Michel, S. Schuwalow, J. Rogal, R. Drautz, M. Goeken
Acta Mater. 106 (2016) pp. 304-312
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Bond-order potentials: derivation and parameterization for refractory elements
R. Drautz, T. Hammerschmidt, M. Cak and D.G. Pettifor
Modell. Simul. Mater. Sci. Eng. 23 (2015) pp. 074004
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On the role of Re in the stress and temperature dependence of creep of Ni-base single crystal superalloys
P. Wollgramm, H. Buck, K. Neuking, A.B. Parsa, S. Schuwalow, J. Rogal, R. Drautz, G. Eggeler
Mat. Sci. Eng. A 628 (2015) pp. 382-395
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Perspectives on point defect thermodynamics
J. Rogal, S. Divinski, M.W. Finnis, A. Glensk, J. Neugebauer, J.H. Perepezko, S. Schuwalow, M.H.F. Sluiter, B. Sundman
Physica Status Solidi B 251 (2014) pp. 97-129
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Vacancy mobility and interaction with transition metal solutes in Ni
S. Schuwalow, J. Rogal, R. Drautz
J. Phys.: Condens. Matter 26 (2014) article no.: 485014
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