Publications
Journal Article (6)
1.
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 2.
Journal Article
6 (12), pp. 4506 - 4512 (2010)
Ab initio study of thermodynamic, structural, and elastic properties of Mg-substituted crystalline calcite. Acta Biomaterialia 3.
Journal Article
81 (13), pp. 134425 - 134434 (2010)
Rescaled Monte Carlo approach for magnetic systems: Ab initio thermodynamics of bcc iron. Physical Review B 4.
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 5.
Journal Article
Ab initio study on the solubility and kinetics of hydrogen in austenitic high Mn steels. (submitted)
6.
Journal Article
34, pp. 129 - 133 (2010)
Thermodynamic properties of cementite (Fe3C). CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry Talk (55)
7.
Talk
Enhancing mechanical properties of calcite by Mg substitutions: A quantum-mechanical study. Multiscale design modeling 2010, Brno, Czech Republic (2010)
8.
Talk
Thermodynamic data of Fe-based alloys derived from first principles. MRS Spring Meeting 2010, Boston, MA, USA (2010)
9.
Talk
Crystal mechanics of the martensitic transformation: Crystal plasticity, ab initio models, experiments. Colloquium Lecture, Institute for Mechanics, University of Dortmund, Dortmund, Germany (2010)
10.
Talk
Using ab-initio based multiscale models and experiments for alloy design. Colloquium Lecture, Institute for High Performance Computing, Agency of Science, Technology and Research, Singapore City, Singapore (2010)
11.
Talk
Phase stabilities of metals at finite temperatures: Ab initio meets CALPHAD. 468. WE-Heraeus-Seminar, Ab intio Description of Iron and Steel (ADIS2010): Mechanical Properties, Ringberg, Germany (2010)
12.
Talk
First principles determination of phase transitions in magnetic shape memory alloys. Multiscale Materials Modelling, Freiburg, Germany (2010)
13.
Talk
Interaction of H with vacancies in iron and steels: The combination of atomistic, thermodynamic and elastic effects. MMM 2010 Conference, Freiburg, Germany (2010)
14.
Talk
Combining ab-initio based multiscale models and experiments for structural alloy design. Colloquium Lecture, Australian Microscopy & Microanalysis Research Facility, The University of Sydney, Sydney, Australia (2010)
15.
Talk
Ab initio based multi-scale approaches to the elasticity of polycrystals. ICAMS Scientific Retreat, Akademie Biggsee, Attendorn, Germany (2010)
16.
Talk
Integrating finite temperature magnetism into ab initio free energy calculations. ICAMS Scientific Retreat, Akademie Biggesee, Attendorn, Germany (2010)
17.
Talk
Integrated approach to derive thermodynamic data for pure Al and Al alloys up to the melting point. Psi-k Conference 2010, Berlin, Germany (2010)
18.
Talk
First-principles study of the Ti-Fe eutectic system. Seminar at Institute of Physics of Materials at Czech Academy of Sciences, Brno, Czech Republic (2010)
19.
Talk
Ab Initio Interfacial Austenite/Martensite Energies for Accurate Deformation Mechanism Maps in High-Mn Steels. Materials Science and Engineering 2010, Darmstadt, Germany (2010)
20.
Talk
The thermodynamics of Fe-based compounds derived from first principles. Materials Science and Engineering 2010, Darmstadt, Germany (2010)