Publications
Journal Article (2)
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
126, pp. 101-1 - 101-22 (2011)
Methodological challenges in combining quantum-mechanical and continuum approaches for materials science applications. European Physics Journal Plus Conference Paper (2)
3.
Conference Paper
105, pp. 22 - 50 (2011)
Advancing DFT to finite temperatures: Methods and applications in steel design. PSI-k Newsletter 4.
Conference Paper
Evaluation of geometrically necessary dislocations density (GNDD) near phase boundaries in dual phase steels by means of EBSD. International Conference on the Textures of Materials, ICOTOM 16, Bombay, India, December 12, 2011 - December 17, 2011. Materials Science Forum, pp. 485 - 488 (2011)
Talk (11)
5.
Talk
Evaluation of geometrically necessary dislocations density (GNDD) near phase boundaries in dual phase steels by means of EBSD. International Conference on the Textures of Materials, ICOTOM 16, Bombay, India (2011)
6.
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)
7.
Talk
Detailed observation of martensite transformation and twinning in TRIP and TWIP steels using advanced SEM diffraction techniques. ICOMAT 2011, Osaka, Japan (2011)
8.
Talk
Ab initio up to the melting point: Anharmonicity in copper. CM-Workshop, Attendorn, Germany (2011)
9.
Talk
Ab initio determination of point defects and derived diffusion properties in metals. 3rd Sino-German Symposium, Xi’an, Shaanxi, China (2011)
10.
Talk
Computational Phase Studies: Deriving free energies and phase transitions from first principles. CECAM workshop 442: Materials Informatics: Tools for Design and Discovery, Lausanne, Switzerland (2011)
11.
Talk
Deformation induced dislocation interactions near martensite-ferrite phase boundaries. MRS Fall Meeting 2011, San Francisco, CA, USA (2011)
12.
Talk
Fully Ab Initio Description of Point Defect Formation and Properties at Extreme Temperatures. MRS 2011 Spring Meeting, San Francisco, CA, USA (2011)
13.
Talk
Ab initio prediction of thermodynamic data for selected phases of the Al–Mg–Si–Cu system. DPG conference, Dresden, Germany (2011)
14.
Talk
First principles concepts to calculate thermodynamic properties of magnetic materials. ICAMS Advanced Discussions, Bochum, Germany (2011)
15.
Talk
Deformation-induced geometrically necessary dislocation evolution in dual-phase steel. 20th EBSD Conference, Düsseldorf, Germany (2011)
Poster (2)
16.
Poster
Using a "Virtual Laboratory" to Derive Mechanical Properties of Complex Microstructures. Materials to Innovate Industry and Society, Noordwijkerhout, The Netherlands (2011)
17.
Poster
Continuum modeling of hydrogen embrittlement. Gordon conference "Physical Metallurgy", Easton, MA, USA (2011)