Grabowski, B.: Modern materials design from first-principles: Recent progress and future prospects. Seminar, Imperial College London, London, UK (2015)
Grabowski, B.: Ab initio thermodynamics of the CoCrFeMnNi high entropy alloy: Importance of entropy contributions beyond the configurational one. ICAMS Seminar, Ruhr-University Bochum, Bochum, Germany (2015)
Grabowski, B.: Random phase approximation up to the melting point: The impact of anharmonicity and non-local many-body effects on the thermodynamics of Au. MISIS Workshop, Moscow, Russia (2015)
Körmann, F.; Grabowski, B.; Hickel, T.; Neugebauer, J.: Temperature-dependent coupling of atomic and magnetic degree of freedom from first-principles. Electronic Structure Theory for the Accelerated Design of Structural Materials, Moscow, Russia (2015)
Grabowski, B.; Wippermann, S. M.; Glensk, A.; Hickel, T.; Neugebauer, J.: Random phase approximation up to the melting point: Impact of anharmonicity and nonlocal many-body effects on the thermodynamics of Au. DPG Spring Meeting 2015, Berlin, Germany (2015)
Hickel, T.; Glensk, A.; Grabowski, B.; Körmann, F.; Neugebauer, J.: Thermodynamics of materials up to the melting point: The role of anharmonicities. Asia Sweden Meeting on Understanding Functional Materials from Lattice dynamics, Guwahati, India (2014)
Oxides find broad applications as catalysts or in electronic components, however are generally brittle materials where dislocations are difficult to activate in the covalent rigid lattice. Here, the link between plasticity and fracture is critical for wide-scale application of functional oxide materials.
In this project we conduct together with Dr. Sandlöbes at RWTH Aachen and the department of Prof. Neugebauer ab initio calculations for designing new Mg – Li alloys. Ab initio calculations can accurately predict basic structural, mechanical, and functional properties using only the atomic composition as a basis.