Publications
Journal Article (13)
1.
Journal Article
84 (21), pp. 214107-1 - 214107-20 (2011)
Temperature-driven phase transitions from first principles including all relevant excitations: The fcc-to-bcc transition in Ca. Physical Review B 2.
Journal Article
99, pp. 191904-1 - 191904-3 (2011)
Designing shape-memory Heusler alloys from first-principles. Applied Physics Letters 3.
Journal Article
84 (14), pp. 144121-1 - 144121-13 (2011)
First-principles study on the interaction of H interstitials with grain boundaries in alpha- and gamma-Fe. Physical Review B 4.
Journal Article
126, pp. 101-1 - 101-22 (2011)
Methodological challenges in combining quantum-mechanical and continuum approaches for materials science applications. European Physics Journal Plus 5.
Journal Article
84 (12), 125101 (2011)
Ab initio based determination of thermodynamic properties of cementite including vibronic, magnetic and electronic excitations. Physical Review B 6.
Journal Article
110 (4), pp. 043708-1 - 043708-6 (2011)
Growth process, characterization, and modeling of electronic properties of coupled InAsSbP nanostructures. Journal of Applied Physics 7.
Journal Article
248 (8), pp. 1837 - 1852 (2011)
Theoretical modeling of growth processes, extended defects, and electronic properties of III-nitride semiconductor nanostructures. Physica Status Solidi B 8.
Journal Article
248 (6), pp. 1295 - 1308 (2011)
Formation energies of point defects at finite temperatures. Physica Status Solidi B 9.
Journal Article
23 (24), 246003 (2011)
The influence of additions of Al and Si on the lattice stability of fcc and hcp Fe–Mn random alloys. Journal of Physics: Condensed Matter 10.
Journal Article
83 (16), 165114 (2011)
Role of spin quantization in determining the thermodynamic properties of magnetic transition metals. Physical Review B 11.
Journal Article
182 (3), pp. 543 - 554 (2011)
The object-oriented DFT program library S/PHI/nX. Computer Physics Communications 12.
Journal Article
59, pp. 3041 - 3048 (2011)
First-principles investigation of the effect of carbon on the stacking fault energy of Fe–C alloys. Acta Materialia 13.
Journal Article
82 (2), pp. 86 - 100 (2011)
Determining the elasticity of materials employing quantum mechanical approaches: From the electronic ground state to the limits of materials stability. Steel Research International Conference Paper (3)
14.
Conference Paper
Identification of hydrogen related mechanisms in steels using ab initio methods. Proceedings of Steel Hydrogen Conference, Ghent, Belgium, September 28, 2011. (2011)
15.
Conference Paper
105, pp. 22 - 50 (2011)
Advancing DFT to finite temperatures: Methods and applications in steel design. PSI-k Newsletter 16.
Conference Paper
A flexible, plane-wave-based formulation of continuum elasticity and multiband k.p models. 11th Intern. Conference on Numerical Simulation of Optoelectronic Devices, Rome, Italy, September 05, 2011 - September 08, 2011., (2011)
Talk (30)
17.
Talk
Ab initio up to the melting point: Integrated approach to derive accurate thermodynamic data for Al alloys. European Aluminium Association, European Aluminium Technology Platform, Working Group 5: Predictive Modelling, 5th workshop: ab initio modelling, Aachen, Germany (2011)
18.
Talk
Ab initio based prediction of phase diagrams: Application to magnetic shape-memory alloys. 9. Materialwissenschaftlicher Tag der Ruhr-Universtät Bochum, Bochum, Germany (2011)
19.
Talk
Nanostructuring of 100 thousand tons. GDCh Kolloquium Universität Duisburg-Essen, Essen, Germany (2011)
20.
Talk
Ab-initio Modellierung von Stählen. Gemeinsames Kolloquium der SFB 761 und SFB 799, Freiberg, Germany (2011)