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Zeitschriftenartikel (101)
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81.ZeitschriftenartikelThe influence of additions of Al and Si on the lattice stability of fcc and hcp Fe–Mn random alloys. Journal of Physics: Condensed Matter 23 (24), 246003 (2011)
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82.ZeitschriftenartikelRole of spin quantization in determining the thermodynamic properties of magnetic transition metals. Physical Review B 83 (16), 165114 (2011)
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83.ZeitschriftenartikelFirst-principles investigation of the effect of carbon on the stacking fault energy of Fe–C alloys. Acta Materialia 59, S. 3041 - 3048 (2011)
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84.ZeitschriftenartikelDetermining the elasticity of materials employing quantum mechanical approaches: From the electronic ground state to the limits of materials stability. Steel Research International 82 (2), S. 86 - 100 (2011)
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85.ZeitschriftenartikelFirst-principles study of the thermodynamics of hydrogen-vacancy interaction in fcc iron. Physical Review B 82 (22), S. 224104-1 - 224104-11 (2010)
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86.ZeitschriftenartikelAb initio study of thermodynamic, structural, and elastic properties of Mg-substituted crystalline calcite. Acta Biomaterialia 6 (12), S. 4506 - 4512 (2010)
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87.ZeitschriftenartikelRescaled Monte Carlo approach for magnetic systems: Ab initio thermodynamics of bcc iron. Physical Review B 81 (13), S. 134425 - 134434 (2010)
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88.ZeitschriftenartikelPlane-wave implementation of the real-space k.p formalism and continuum elasticity theory. Computer Physics Communications 181 (4), S. 765 - 771 (2010)
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89.ZeitschriftenartikelAb initio study on the solubility and kinetics of hydrogen in austenitic high Mn steels. (eingereicht)
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90.ZeitschriftenartikelThermodynamic properties of cementite (Fe3C). CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry 34, S. 129 - 133 (2010)
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91.ZeitschriftenartikelPolarization-induced charge carrier separation in polar and nonpolar grown GaN quantum dots. Journal of Applied Physics 106, S. 083707-1 - 083707-7 (2009)
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92.ZeitschriftenartikelThe Effect of Disorder on the Concentration-Dependence of Stacking Fault Energies in Fe1-xMnx – A First Principles Study. Steel Research International 80 (9), S. 603 - 608 (2009)
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93.ZeitschriftenartikelPressure dependence of the Curie temperature in bcc iron studied by ab initio simulations. Physical Review B 79, 184406, S. 184406-1 - 184406-5 (2009)
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94.ZeitschriftenartikelAb initio up to the melting point: Anharmonicity and vacancies in aluminum. Physical Review B 79 (13), 134106 (2009)
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95.ZeitschriftenartikelUnderstanding the phase transformations of the Ni2MnGa shape memory system from first principles. Physical Review Letters 102 (3), 035702 (2009)
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96.ZeitschriftenartikelSteel design from fully parameter-free ab initio computer simulations. Steel Research International 80, S. 4 - 8 (2009)
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97.ZeitschriftenartikelA comparison of atomistic and continuum theoretical approaches to determine electronic properties of GaN/AlN quantum dots. Physical Review B 78, 235302 (2008)
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98.ZeitschriftenartikelA map for phase-change materials. Nature Materials 7, S. 972 - 977 (2008)
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99.ZeitschriftenartikelFree energy of bcc iron: Integrated ab initio derivation of vibrational, electronic, and magnetic contributions. Physical Review B 78, 033102 (2008)
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100.ZeitschriftenartikelAb 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)