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Papers authored by Blazej Grabowski

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2013 Christoph Freysoldt, Blazej Grabowski

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, Tilmann Hickel, Jörg Neugebauer, Georg Kresse

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, Anderson Janotti, Chris G. Van de Walle

First-principles calculations for point defects in solids

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M. Palumbo, B. Burton, A. Costa e. Silva, B. Flutz, B. Fultz, B. Grabowski

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, G. Grimvall, B. Hallstedt, O. Hellman, B. Lindahl, A. Schneider, Turchi Pea, P. E. A. Turchi, W. Xiong

Thermodynamic modelling of crystalline unary phases

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F. Körmann, B. Grabowski

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, P. Söderlind

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, M. Palumbo, S. G. Fries, T. Hickel, J. Neugebauer

Thermodynamic modeling of chromium: Strong and weak magnetic coupling

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2012 Michael Schick, Bengt Hallstedt, Albert Glensk, Blazej Grabowski

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, Tilmann Hickel, Milan Hampl, Joachim Gröbner, Jörg Neugebauer, Rainer Schmid-Fetzer

Combined ab initio, experimental, and CALPHAD approach for an improved thermodynamic evaluation of the Mg–Si system

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Per Söderlind

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, B. Grabowski

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, L. Yang, A. Landa, T. Björkman, P. Souvatzis, O. Eriksson

High-temperature phonon stabilization ofγ-uranium from relativistic first-principles theory

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L.-F. Zhu, M. Friák, A. Dick, B. Grabowski

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, T. Hickel, F. Liot, D. Holec, A. Schlieter, U. Kühn, J. Eckert, Z. Ebrahimi, H. Emmerich, J. Neugebauer

First-principles study of the thermodynamic and elastic properties of eutectic Fe–Ti alloys

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Tilmann Hickel, Matthé Uijttewaal, Ali Al-Zubi, Biswanath Dutta, Blazej Grabowski

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, Jörg Neugebauer

Ab initio-based prediction of phase diagrams : application to magnetic shape memory alloys

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A; Soderlind P; Grabowski B; Turchi P. A; Ruban Alexander Landa, Per-E.-R. Soderlind

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, Blazej Grabowski

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, P. E. A. Turchi, Patrice E. A. Turchi, P. A. Turchi, Andrei V. Ruban, Levente Vitos

Ab Initio Study of Advanced Metallic Nuclear Fuels for Fast Breeder Reactors

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Fritz Körmann, Alexey Dick, Blazej Grabowski

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, Tilmann Hickel, Jörg Neugebauer

Atomic forces at finite magnetic temperatures : phonons in paramagnetic iron

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2011 Tilmann Hickel, Blazej Grabowski

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, Fritz Körmann, Jörg Neugebauer

Advancing density functional theory to finite temperatures : methods and applications in steel design

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M. Friák, T. Hickel, B. Grabowski

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, L. Lymperakis, A. Udyansky, A. Dick, D. Ma, F. Roters, L.-F. Zhu, A. Schlieter, U. Kühn, Z. Ebrahimi, R. A. Lebensohn, D. Holec, J. Eckert and 5 other authors

Methodological challenges in combining quantum-mechanical and continuum approaches for materials science applications

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Blazej Grabowski

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, Per Söderlind

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, Tilmann Hickel, Jörg Neugebauer

Temperature-driven phase transitions from first principles including all relevant excitations : the fcc-to-bcc transition in Ca

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2010 Blazej Grabowski

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, Tilmann Hickel, Jörg Neugebauer

Formation energies of point defects at finite temperatures

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2009 B. Grabowski

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, L. Ismer, T. Hickel, J. Neugebauer

Ab initioup to the melting point: Anharmonicity and vacancies in aluminum

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F. Koermann, A. Dick, J. Neugebauer, B. Grabowski

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, T. Hickel

Steel Design from Fully Parameter-Free Ab Initio Computer Simulations

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2008 F. Körmann, A. Dick, B. Grabowski

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, B. Hallstedt, T. Hickel, J. Neugebauer

Free energy of bcc iron: Integratedab initioderivation of vibrational, electronic, and magnetic contributions

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Tilmann Hickel, Matthé Uijttewaal, Blazej Grabowski

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, Jörg Neugebauer

Determination of symmetry reduced structures using a soft phonon analysis for magnetic shape memory alloys (abstract only)

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Dominic Lencer, Martin Salinga, Blazej Grabowski

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, Tilmann Hickel, Jörg Neugebauer, Matthias Wuttig

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A map for phase-change materials

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2007 Blazej Grabowski

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, Tilmann Hickel, Jörg Neugebauer

Ab initiostudy of the thermodynamic properties of nonmagnetic elementary fcc metals: Exchange-correlation-related error bars and chemical trends

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