RESEARCH GROUP “QUANTUM-MECHANICAL MODELLING OF MATERIALS"  

  • electronic structure calculations of solids from fundamental equations of quantum mechanics (from first principles, or ab initio)
  • investigations of connections between structure and properties of technologically important materials
  • calculation of theoretical strength of materials, modelling their behavior at extreme mechanical loading
  • studies of the influence of extended defects (grain boundaries, antiphase and interphase boundaries) and of surface phenomena on mechanical and magnetic properties of materials

 

Selected publications

 

M. Všianská, M. Šob: The effect of segregated sp-impurities on grain-boundary and surface structure, magnetism and embrittlement in nickel. Progr. Mat. Sci. 56 (2011), 817

P. Lejček, M. Šob, V. Paidar, V. Vitek: Why calculated energies of grain boundary segregation are unreliable when segregant solubility is low. Scripta Mat. 68 (2013), 547

Lei Zhang, M. Šob, Zhe Wu, Ying Zhang, Guang-Hong Lu: Characterization of iron ferromagnetism by the local atomic volume: From three-dimensional structures to isolated atoms.  J. Phys.: Condens. Matter 26 (2014), 086002

J. Pokluda, M. Černý, M. Šob, Y. Umeno: Ab initio calculations of mechanical properties: methods and applications. Progr. Mater. Sci. 73 (2015), 127

M. Černý, P. Šesták, P. Řehák, M. Všianská, M. Šob: Ab initio tensile tests of grain boundaries in the fcc crystals of Ni and Co with segregated sp-impurities. Mat. Sci. Eng. A 669 (2016), 218

 

http://matchem.sci.muni.cz/cs/modelovani/vyzkumna-skupina-kvantove-mechanickeho-modelovani-materialu