Institute of Physics of Materials AS CR, v. v. i. > Projects > Theoretical and experimental study of interfaces and martensitic phase transitions

Theoretical and experimental study of interfaces and martensitic phase transitions

Number of ProjectIAA100100920
AgencyAkademie věd České republiky
Duration2008-12-31 - 2013-12-30

We analyzed the interaction of selected solutes with grain boundaries and its effect on material properties, relation of various types of stacking faults and configurations of dislocation cores which determine high-temperature behavior of materials, and mobility of interfaces in martensitic structures determining the course of martensitic phase transformations.


Lejček P., Šob M.: An analysis of segregation-induced changes in grain boundary cohesion in bcc iron. J. Mater. Sci. 49 (2014) 2477-2482

Zhang L., Šob M., Wu Z., Zhang Y., Lu G.: Characterization of iron ferromagnetism by the local atomic volume: from three-dimensional structures to isolated atoms. J. Phys.: Condens. Matter 26 (2014) 086002


Hemzalová P., Friák M., Šob M., Ma D., Udyansky A., Raabe D., Neugebauer J.: Ab initio study of thermodynamic, electronic, magnetic, structural, and elastic properties of Ni4N allotropes. Phys. Rev. B 88 (2013) 174103

Lejček P., Šob M., Paidar V., Vítek V.: Why calculated energies of grain boundary segregation are unreliable when segregant solubility is low. Scr. Mater. 68 (2013) 547-550


Káňa T., Šob M.: Mechanical and magnetic properties of Mn-Pt compounds and nanocomposites. Phys. Rev. B 85 (2012) 214438


Káňa T., Šob M., Vítek V.: Transformation paths in transition-metal disilicides. Key Eng. Mater. 465 (2011) 61-64

Všianská M., Šob M.: The effect of segregated sp-impurities on grain-boundary and surface structure, magnetism and embrittlement in nickel. Prog. Mater. Sci. 56 (2011) 817-840

Všianská M., Šob M.: Magnetically dead layers at sp-impurity-decorated grain boundaries and surfaces in nickel. Phys. Rev. B 84 (2011) 014418

Friák M., Hickel T., Körmann F., Udyansky A., Dick A., Pezold J., Ma D., Kim O., Counts W., Šob M., Gebhardt T., Music D., Schneider J., Raabe D., Neugebauer J.: Determining the elasticity of materials employing quantum-mechanical approaches: From the electronic ground state to the limits of materials stability. Steel Res. Int. 82 (2011) 88-100

Zelený M., Friák M., Šob M.: Ab initio study of energetics and magnetism of Fe, Co, and Ni along the trigonal deformation path. Phys. Rev. B 83 (2011) 184424

Káňa T., Šob M., Vítek V.: Ab initio study of phase transformations in transition-metal disilicides. Intermetallics 19 (2011) 919-926