Publications
Journal Article (3)
1.
Journal Article
84 (12), 125101 (2011)
Ab initio based determination of thermodynamic properties of cementite including vibronic, magnetic and electronic excitations. Physical Review B 2.
Journal Article
83 (16), 165114 (2011)
Role of spin quantization in determining the thermodynamic properties of magnetic transition metals. Physical Review B 3.
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 (1)
4.
Conference Paper
105, pp. 22 - 50 (2011)
Advancing DFT to finite temperatures: Methods and applications in steel design. PSI-k Newsletter Talk (7)
5.
Talk
Magnetic Systems studied by first-principles thermodynamics. ICAMS Scientific Retreat, Akademie Biggesee, Attendorn, Germany (2011)
6.
Talk
Magnetic systems studied by first-principles thermodynamics. CM Workshop, Akademie Biggesee, Attendorn, Germany (2011)
7.
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)
8.
Talk
Towards an ab initio based understanding of deformation mechanisms in high-manganese Steels. 1st Int. Conf. on High Manganese Steels, Seoul, South Korea (2011)
9.
Talk
Fully Ab Initio Description of Point Defect Formation and Properties at Extreme Temperatures. MRS 2011 Spring Meeting, San Francisco, CA, USA (2011)
10.
Talk
Finite temperature magnetism combining first-principles and spin Quantum Monte Carlo. DPG Frühjahrstagung, 2011, Dresden, Germany (2011)
11.
Talk
First principles concepts to calculate thermodynamic properties of magnetic materials. ICAMS Advanced Discussions, Bochum, Germany (2011)
Poster (2)
12.
Poster
Integrating finite temperature magnetism into ab initio free energy calculations. Calphad XL, Rio de Janeiro, Brazil (2011)
13.
Poster
Integrating finite temperature magnetism into ab initio free energy calculations. TMS 2011 Annual Meeting, San Diego, CA, USA (2011)