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Zeitschriftenartikel (77)

61.
Zeitschriftenartikel
Glensk, A.; Grabowski, B.; Hickel, T.; Neugebauer, J.: Breakdown of the Arrhenius law in describing vacancy formation energies: The importance of local anharmonicity revealed by Ab initio thermodynamics. Physical Review X 4 (1), 011018 (2014)
62.
Zeitschriftenartikel
Palumbo, M.; Burton, B. P.; Costa e Silva, A. L. V.; Fultz, B. T.; Grabowski, B.; Grimvall, G.; Hallstedt, B.; Hellman, O.; Lindahl, B. B.; Schneider, A. et al.; Turchi, P. E. A.; Xiong, W.: Thermodynamic modelling of crystalline unary phases. Physica Status Solidi B 251 (1), S. 14 - 32 (2014)
63.
Zeitschriftenartikel
Körmann, F.; Grabowski, B.; Söderlind, P. A.; Palumbo, M.; Fries, S. G.; Hickel, T.; Neugebauer, J.: Thermodynamic modeling of chromium: strong and weak magnetic coupling. Journal of Physics: Condensed Matter 25 (42), 425401 (2013)
64.
Zeitschriftenartikel
Hickel, T.; Uijttewaal, M.; Al-Zubi, A.; Dutta, B.; Grabowski, B.; Neugebauer, J.: Ab Initio-Based Prediction of Phase Diagrams: Application to Magnetic Shape Memory Alloys. Advanced Engineering Materials 14 (8), S. 547 - 561 (2012)
65.
Zeitschriftenartikel
Schick, M.; Hallstedt, B.; Glensk, A.; Grabowski, B.; Hickel, T.; Hampl, M.; Gröbner, J.; Neugebauer, J.; Schmid-Fetzer, R.: Combined ab initio, experimental, and CALPHAD approach for an improved thermodynamic evaluation of the Mg–Si system. Calphad: Computer Coupling of Phase Diagrams and Thermochemistry 37, S. 77 - 86 (2012)
66.
Zeitschriftenartikel
Söderlind, P.; Grabowski, B.; Yang, L.; Landa, A.; Björkman, T.; Souvatzis, P.; Eriksson, O.: High-temperature phonon stabilization of gamma-uranium from relativistic first-principles theory. Physical Review B 85, S. 060301-1 - 060301-4 (2012)
67.
Zeitschriftenartikel
Körmann, F.; Dick, A.; Grabowski, B.; Hickel, T.; Neugebauer, J.: Atomic forces at finite magnetic temperatures: Phonons in paramagnetic iron. Physical Review B 85, S. 125104-1 - 125104-5 (2012)
68.
Zeitschriftenartikel
Zhu, L.-F.; Friák, M.; Dick, A.; Grabowski, B.; Hickel, T.; Liot, F.; Holec, D.; Schlieter, A.; Kühn, U.; Eckert, J. et al.; Ebrahimi, Z.; Emmerich, H.; Neugebauer, J.: First-principles study of the thermodynamic and elastic properties of eutectic Fe–Ti alloy. Acta Materialia 60 (4), S. 1594 - 1602 (2012)
69.
Zeitschriftenartikel
Hickel, T.; Grabowski, B.; Körmann, F.; Neugebauer, J.: Advancing density functional theory to finite temperatures: Methods and applications in steel design. Journal of Physics: Condensed Matter 24, 053202 (2012)
70.
Zeitschriftenartikel
Grabowski, B.; Söderlind, P.; Hickel, T.; Neugebauer, J.: Temperature-driven phase transitions from first principles including all relevant excitations: The fcc-to-bcc transition in Ca. Physical Review B 84 (21), S. 214107-1 - 214107-20 (2011)
71.
Zeitschriftenartikel
Friák, M.; Hickel, T.; Grabowski, B.; Lymperakis, L.; Udyansky, A.; Dick, A.; Ma, D.; Roters, F.; Zhu, L.-F.; Schlieter, A. et al.; Kühn, U.; Ebrahimi, Z.; Lebensohn, R. A.; Holec, D.; Eckert, J.; Emmerich, H.; Raabe, D.; Neugebauer, J.: Methodological challenges in combining quantum-mechanical and continuum approaches for materials science applications. European Physics Journal Plus 126, S. 101-1 - 101-22 (2011)
72.
Zeitschriftenartikel
Grabowski, B.; Hickel, T.; Neugebauer, J.: Formation energies of point defects at finite temperatures. Physica Status Solidi B 248 (6), S. 1295 - 1308 (2011)
73.
Zeitschriftenartikel
Grabowski, B.; Ismer, L.; Hickel, T.; Neugebauer, J.: Ab initio up to the melting point: Anharmonicity and vacancies in aluminum. Physical Review B 79 (13), 134106 (2009)
74.
Zeitschriftenartikel
Hickel, T.; Dick, A.; Grabowski, B.; Körmann, F.; Neugebauer, J.: Steel design from fully parameter-free ab initio computer simulations. Steel Research International 80, S. 4 - 8 (2009)
75.
Zeitschriftenartikel
Lencer, D.; Salinga, M.; Grabowski, B.; Hickel, T.; Neugebauer, J.: A map for phase-change materials. Nature Materials 7, S. 972 - 977 (2008)
76.
Zeitschriftenartikel
Körmann, F.; Dick, A.; Grabowski, B.; Hallstedt, B.; Hickel, T.; Neugebauer, J.: Free energy of bcc iron: Integrated ab initio derivation of vibrational, electronic, and magnetic contributions. Physical Review B 78, 033102 (2008)
77.
Zeitschriftenartikel
Grabowski, B.; Hickel, T.; Neugebauer, J.: Ab initio study of the thermodynamic properties of nonmagnetic elementary fcc metals: Exchange-correlation-related error bars and chemical trends. Physical Review B 76 (2), 024309 (2007)

Buchkapitel (1)

78.
Buchkapitel
Grabowski, B.; Tasan, C. C.: Self-Healing Metals. In: Self-healing Materials, Bd. 273 of the series Advances in Polymer Science, S. 387 - 407 (Hg. Hager, D. M.; van der Zwaag, S.; Schubert, S. U.). Springer International Publishing, Switzerland (2016)

Konferenzbeitrag (9)

79.
Konferenzbeitrag
Katnagallu, S.; Nematollahi, G. A.; Dagan, M.; Moody, M. P.; Grabowski, B.; Gault, B.; Raabe, D.; Neugebauer, J.: High Fidelity Reconstruction of Experimental Field Ion Microscopy Data by Atomic Relaxation Simulations. In: Proceedings of Microscopy & Microanaalysis 2017, Bd. 23, S. 642 - 643. Microscopy and Microanalysis 2017, St. Louis, MO, USA, 06. August 2017 - 10. August 2017. Cambridge University Press, New York, NY, USA (2017)
80.
Konferenzbeitrag
Fultz, B. T.; Mauger, L.; Körmann, F.; Grabowski, B.; Lucas, M. S.; Muñoz, J. A.; Tracy, S. J.; Dutta, B.; Hickel, T.; Neugebauer, J.: Stabilization of bcc iron by magnon-phonon interactions. In: PTM 2015 - Proceedings of the International Conference on Solid-Solid Phase Transformations in Inorganic Materials 2015, S. 709 - 710 (Hg. Chen, L.-Q.; Militzer, M.; Botton, G.; Howe, J.; Sinclair, C. W. et al.). International Conference on Solid-Solid Phase Transformations in Inorganic Materials 2015, PTM 2015, Whistler, BC, Canada, 28. Juni 2015 - 03. Juli 2015. International Conference on Solid-Solid Phase Transformations in Inorganic Materials 2015, Whistler, BC, Canada (2015)
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