Publications
Journal Article (11)
1.
Journal Article
407 (23), pp. 4350 - 4536 (2012)
Thermodynamic and physical properties of FeAl and Fe3Al: An atomistic study by EAM simulation. Physica B-Condensed Matter 2.
Journal Article
14 (8), pp. 547 - 561 (2012)
Ab Initio-Based Prediction of Phase Diagrams: Application to Magnetic Shape Memory Alloys. Advanced Engineering Materials 3.
Journal Article
44 (3-5), pp. 183 - 188 (2012)
A flexible, plane-wave based multiband k . p model. Optical and Quantum Electronics 4.
Journal Article
85 (15), pp. 155144-1 - 155144-10 (2012)
Solution enthalpy of hydrogen in fourth row elements: Systematic trends derived from first principles. Physical Review B 5.
Journal Article
85 (14), 144118 (2012)
Vacancy formation energies in fcc metals: Influence of exchange-correlation functionals and correction schemes. Physical Review B 6.
Journal Article
37, pp. 77 - 86 (2012)
Combined ab initio, experimental, and CALPHAD approach for an improved thermodynamic evaluation of the Mg–Si system. Calphad: Computer Coupling of Phase Diagrams and Thermochemistry 7.
Journal Article
85, pp. 060301-1 - 060301-4 (2012)
High-temperature phonon stabilization of gamma-uranium from relativistic first-principles theory. Physical Review B 8.
Journal Article
100, pp. 092103-1 - 092103-4 (2012)
Strong dipole coupling in nonpolar nitride quantum dots due to Coulomb effects. Applied Physics Letters 9.
Journal Article
85, pp. 125104-1 - 125104-5 (2012)
Atomic forces at finite magnetic temperatures: Phonons in paramagnetic iron. Physical Review B 10.
Journal Article
60 (4), pp. 1594 - 1602 (2012)
First-principles study of the thermodynamic and elastic properties of eutectic Fe–Ti alloy. Acta Materialia 11.
Journal Article
24, 053202 (2012)
Advancing density functional theory to finite temperatures: Methods and applications in steel design. Journal of Physics: Condensed Matter Conference Paper (1)
12.
Conference Paper
1444. 2012 MRS Spring Meeting, San Francisco, CA, USA, April 09, 2012 - April 13, 2012. (2012)
Ab Initio Study of Advanced Metallic Nuclear Fuels for Fast Breeder Reactors. In: Materials Research Society Proceedings, Vol. Talk (48)
13.
Talk
Ab initio point defects up to melting: Deviations from Arrhenius-like behavior. MRS, Fall meeting, Boston, MA, USA (2012)
14.
Talk
Quantitative Limits of DFT Phase Transitions: Importance of Anharmonicity, Point Defects and Exchange-Correlation Functionals. Workshop on "Simulation of Complex Microstructure Pathways for Alloy Design.", McMaster University, Hamilton, Canada (2012)
15.
Talk
Design of Adaptive Structural Materials: A coupled theoretical-experimental approach. 10th Materials Day, Bochum, Germany (2012)
16.
Talk
The influence of magnetic excitations on the phase stability of metals and steels. Seminar Talk at Institute for Pure and Applied Math, UCLA, University of California, Los Angeles, CA, USA (2012)
17.
Talk
Thermodynamics based on Bond Order Potentials. Culminating IPAM Workshop, Lake Arrowhead, CA, USA (2012)
18.
Talk
Hydrogen in fcc antiferromagnetic FeMn: An ab-initio study. SFB761 annual retreat meeting 2012, Bad Neuenahr, Germany (2012)
19.
Talk
Thermodynamics of PM Fcc Iron - First steps and preliminary results. 3rd Scientific Retreat, ICAMS, Münster, Germany (2012)
20.
Talk
SMARTMET project: Towards breaking the inverse ductility-strength relation. ThermoCalc Workshop, Aachen, Germany (2012)