Publications
Journal Article (16)
1.
Journal Article
12 (12), pp. 1198 - 1205 (2010)
Using ab initio calculations in designing bcc MgLi–X alloys for ultra-lightweight applications. Advanced Engineering Materials 2.
Journal Article
82 (22), pp. 224104-1 - 224104-11 (2010)
First-principles study of the thermodynamics of hydrogen-vacancy interaction in fcc iron. Physical Review B 3.
Journal Article
6 (12), pp. 4506 - 4512 (2010)
Ab initio study of thermodynamic, structural, and elastic properties of Mg-substituted crystalline calcite. Acta Biomaterialia 4.
Journal Article
82 (16), 165418 (2010)
Hydrogen Adsorption on polar ZnO(0001)–Zn: Extending equilibrium surface phase diagrams to kinetically stabilized structures. Physical Review B 5.
Journal Article
12 (7), pp. 572 - 576 (2010)
Ab Initio Guided Design of bcc Ternary Mg–Li–X (X=Ca,Al,Si,Zn,Cu) Alloys for Ultra-Lightweight Applications. Advanced Engineering Materials 6.
Journal Article
18 (7), pp. 1360 - 1364 (2010)
L21-ordered Fe–Al–Ti alloys. Intermetallics 7.
Journal Article
81, 224109, pp. 1 - 10 (2010)
Native and hydrogen-containing point defects in Mg3N2: A density functional theory study. Physical Review B 8.
Journal Article
18, pp. 1310 - 1315 (2010)
Combined ab initio and experimental study of structural and elastic properties of Fe3Al-based ternaries. Intermetallics 9.
Journal Article
18, pp. 1316 - 1321 (2010)
Ab initio study of the anomalous volume-composition dependence. Intermetallics 10.
Journal Article
81 (13), pp. 134425 - 134434 (2010)
Rescaled Monte Carlo approach for magnetic systems: Ab initio thermodynamics of bcc iron. Physical Review B 11.
Journal Article
181 (4), pp. 765 - 771 (2010)
Plane-wave implementation of the real-space k.p formalism and continuum elasticity theory. Computer Physics Communications 12.
Journal Article
Ab initio study on the solubility and kinetics of hydrogen in austenitic high Mn steels. (submitted)
13.
Journal Article
81 (9), pp. 094203-1 - 094203-7 (2010)
Generation and performance of special quasirandom structures for studying the elastic properties of random alloys: Application to Al–Ti. Physical Review B 14.
Journal Article
22 (4), pp. 519 - 526 (2010)
Revealing the Design Principles of High-Performance Biological Composites Using Ab initio and Multiscale Simulations: The Example of Lobster Cuticle. Advanced Materials 15.
Journal Article
34, pp. 129 - 133 (2010)
Thermodynamic properties of cementite (Fe3C). CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry 16.
Journal Article
181, pp. 1051 - 1056 (2010)
Rapid filtration algorithm to construct a minimal basis on the fly from a primitive Gaussian basis. Computer Physics Communications Talk (119)
17.
Talk
Enhancing mechanical properties of calcite by Mg substitutions: A quantum-mechanical study. Multiscale design modeling 2010, Brno, Czech Republic (2010)
18.
Talk
Ab initio based multiscale modeling of advanced electronic, structural and biological materials. Colloquium at Montan-Universiät Leoben, Leoben, Austria (2010)
19.
Talk
Ab-initio Determination of Magnetic Free Energies at Finite Temperatures For Realistic Materials. ICAUMS Conference, Jeju Island, South Korea (2010)
20.
Talk
Design 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)