Veröffentlichungen
Zeitschriftenartikel (16)
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1.ZeitschriftenartikelUsing ab initio calculations in designing bcc MgLi–X alloys for ultra-lightweight applications. Advanced Engineering Materials 12 (12), S. 1198 - 1205 (2010)
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2.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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3.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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4.ZeitschriftenartikelHydrogen Adsorption on polar ZnO(0001)–Zn: Extending equilibrium surface phase diagrams to kinetically stabilized structures. Physical Review B 82 (16), 165418 (2010)
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5.ZeitschriftenartikelAb Initio Guided Design of bcc Ternary Mg–Li–X (X=Ca,Al,Si,Zn,Cu) Alloys for Ultra-Lightweight Applications. Advanced Engineering Materials 12 (7), S. 572 - 576 (2010)
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6.ZeitschriftenartikelL21-ordered Fe–Al–Ti alloys. Intermetallics 18 (7), S. 1360 - 1364 (2010)
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7.ZeitschriftenartikelNative and hydrogen-containing point defects in Mg3N2: A density functional theory study. Physical Review B 81, 224109, S. 1 - 10 (2010)
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8.ZeitschriftenartikelAb initio study of the anomalous volume-composition dependence. Intermetallics 18, S. 1316 - 1321 (2010)
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9.ZeitschriftenartikelCombined ab initio and experimental study of structural and elastic properties of Fe3Al-based ternaries. Intermetallics 18, S. 1310 - 1315 (2010)
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10.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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11.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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12.ZeitschriftenartikelAb initio study on the solubility and kinetics of hydrogen in austenitic high Mn steels. (eingereicht)
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13.ZeitschriftenartikelGeneration and performance of special quasirandom structures for studying the elastic properties of random alloys: Application to Al–Ti. Physical Review B 81 (9), S. 094203-1 - 094203-7 (2010)
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14.ZeitschriftenartikelRevealing the Design Principles of High-Performance Biological Composites Using Ab initio and Multiscale Simulations: The Example of Lobster Cuticle. Advanced Materials 22 (4), S. 519 - 526 (2010)
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15.ZeitschriftenartikelThermodynamic properties of cementite (Fe3C). CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry 34, S. 129 - 133 (2010)
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16.ZeitschriftenartikelRapid filtration algorithm to construct a minimal basis on the fly from a primitive Gaussian basis. Computer Physics Communications 181, S. 1051 - 1056 (2010)
Vortrag (119)
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17.VortragEnhancing mechanical properties of calcite by Mg substitutions: A quantum-mechanical study. Multiscale design modeling 2010, Brno, Czech Republic (2010)
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18.VortragAb initio based multiscale modeling of advanced electronic, structural and biological materials. Colloquium at Montan-Universiät Leoben, Leoben, Austria (2010)
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19.VortragAb-initio Determination of Magnetic Free Energies at Finite Temperatures For Realistic Materials. ICAUMS Conference, Jeju Island, South Korea (2010)
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20.VortragDesign Principles of Load-bearing Cuticle from different Crustacean Species evaluated experimentally and by Ab initio-based Multiscale Simulations. MRS Fall Meeting 2010, Boston, MA, USA (2010)