Supercomputing in science and engineering: IT4Innovations National Supercomputing Center

0480375 - ÚFM 2018 RIV CZ eng M - Část monografie knihy
Šob, Mojmír - Šesták, Pavel - Černý, Miroslav - Řehák, Petr - Všianská, Monika - Zelený, Martin - Pavlů, Jana - Friák, Martin - Komárek, T. - Svoboda, O. - Nezval, D.
QUANTUM-MECHANICAL SIMULATIONS
OF INTERFACES IN ADVANCED MATERIALS.
Supercomputing in science and engineering: IT4Innovations National Supercomputing Center. Ostrava: VŠB – Technical University of Ostrava, 2017 - (Pešatová, K.; Poláková, B.; Cawley, J.), s. 174-176. ISBN 978-80-248-4037-6
Grant CEP: GA ČR(CZ) GA16-24711S
Institucionální podpora: RVO:68081723
Klíčová slova: quantum-mechanical calculations * grain boundaries * interfaces * strength
Obor OECD: Condensed matter physics (including formerly solid state physics, supercond.)

First-principles electronic structure calculations were applied to study tensorial elastic properties of the Ni3Al Sigma5(210) GBs. The elasto-chemical aspects were illustrated by the behaviour of elastic constants computed for GBs with different atoms at the interface and by their strong sensitivity to the interface chemical composition. A few-fold reduction of the elastic constants C55 is identified as the crucial weakest link for the mechanical stability.
Trvalý link: http://hdl.handle.net/11104/0276159