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Journal Article (76)
61.
Journal Article
251 (1), pp. 14 - 32 (2014)
Thermodynamic modelling of crystalline unary phases. Physica Status Solidi B 62.
Journal Article
25 (42), 425401 (2013)
Thermodynamic modeling of chromium: strong and weak magnetic coupling. Journal of Physics: Condensed Matter 63.
Journal Article
14 (8), pp. 547 - 561 (2012)
Ab Initio-Based Prediction of Phase Diagrams: Application to Magnetic Shape Memory Alloys. Advanced Engineering Materials 64.
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 65.
Journal Article
85, pp. 060301-1 - 060301-4 (2012)
High-temperature phonon stabilization of gamma-uranium from relativistic first-principles theory. Physical Review B 66.
Journal Article
85, pp. 125104-1 - 125104-5 (2012)
Atomic forces at finite magnetic temperatures: Phonons in paramagnetic iron. Physical Review B 67.
Journal Article
60 (4), pp. 1594 - 1602 (2012)
First-principles study of the thermodynamic and elastic properties of eutectic Fe–Ti alloy. Acta Materialia 68.
Journal Article
24, 053202 (2012)
Advancing density functional theory to finite temperatures: Methods and applications in steel design. Journal of Physics: Condensed Matter 69.
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 70.
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 71.
Journal Article
248 (6), pp. 1295 - 1308 (2011)
Formation energies of point defects at finite temperatures. Physica Status Solidi B 72.
Journal Article
79 (13), 134106 (2009)
Ab initio up to the melting point: Anharmonicity and vacancies in aluminum. Physical Review B 73.
Journal Article
80, pp. 4 - 8 (2009)
Steel design from fully parameter-free ab initio computer simulations. Steel Research International 74.
Journal Article
7, pp. 972 - 977 (2008)
A map for phase-change materials. Nature Materials 75.
Journal Article
78, 033102 (2008)
Free energy of bcc iron: Integrated ab initio derivation of vibrational, electronic, and magnetic contributions. Physical Review B 76.
Journal Article
76 (2), 024309 (2007)
Ab initio study of the thermodynamic properties of nonmagnetic elementary fcc metals: Exchange-correlation-related error bars and chemical trends. Physical Review B Book Chapter (1)
77.
Book Chapter
273 of the series Advances in Polymer Science, pp. 387 - 407 (Eds. Hager, D. M.; van der Zwaag, S.; Schubert, S. U.). Springer International Publishing, Switzerland (2016)
Self-Healing Metals. In: Self-healing Materials, Vol. Conference Paper (9)
78.
Conference Paper
23, pp. 642 - 643. Microscopy and Microanalysis 2017, St. Louis, MO, USA, August 06, 2017 - August 10, 2017. Cambridge University Press, New York, NY, USA (2017)
High Fidelity Reconstruction of Experimental Field Ion Microscopy Data by Atomic Relaxation Simulations. In: Proceedings of Microscopy & Microanaalysis 2017, Vol. 79.
Conference Paper
Chen, L.-Q.; Militzer, M.; Botton, G.; Howe, J.; Sinclair, C. W. et al.). International Conference on Solid-Solid Phase Transformations in Inorganic Materials 2015, PTM 2015, Whistler, BC, Canada, June 28, 2015 - July 03, 2015. International Conference on Solid-Solid Phase Transformations in Inorganic Materials 2015, Whistler, BC, Canada (2015)
Stabilization of bcc iron by magnon-phonon interactions. In: PTM 2015 - Proceedings of the International Conference on Solid-Solid Phase Transformations in Inorganic Materials 2015, pp. 709 - 710 (Eds. 80.
Conference Paper
Chen, L.-Q.; Militzer, M.; Botton, G.; Howe, J.; Sinclair, C. W. et al.). International Conference on Solid-Solid Phase Transformations in Inorganic Materials 2015, PTM 2015, Whistler, BC, Canada, June 28, 2015 - July 03, 2015. International Conference on Solid-Solid Phase Transformations in Inorganic Materials 2015, Whistler, British Columbia (2015)
Multi-scale quantum mechanical calculations of solute-grain boundary interaction. In: PTM 2015 - Proceedings of the International Conference on Solid-Solid Phase Transformations in Inorganic Materials 2015, pp. 779 - 784 (Eds.