Institute of Physics of Materials AS CR, v. v. i. > Projects > Structure and properties of selected nanocomposites

Structure and properties of selected nanocomposites

Number of Project16-24711S
AgencyGrantová agentura České republiky
Duration2016-01-01 - 2018-12-31

Anotace
The goal of the proposed theoretical research is to advance our fundamental understanding of structure, stability, magnetism and mechanical properties in selected disilicide and ferromagnetic bimetallic nanocomposites which are promising as a basis of future advanced materials. To obtain relevant physical characteristics of nanocomposites (atomic configuration, distribution of magnetic moments, characteristics of various interfaces etc.), we will use state-of-the-art first principles electronic structure methods. Central topic of our work will be investigation both of the “clean” interfaces in bimetallic FePd and FePt and in disilicide MoSi2/WSi2, MoSi2/CrSi2, MoSi2/ZrSi2 and MoSi2/TiSi2 nanocomposites as well as the effect of segregated impurities and vacancies, which has been studied very little or not at all. We expect that our research will contribute to a deeper understanding of structural, mechanical and magnetic properties of nanocomposites and provide a solid theoretical basis for interpretation of corresponding experimental data and for designing of new advanced materials.

2023

Všianská M., Pavlů J., Šob M.: Theoretical study of MoSi2/TiSi2 disilicide nanocomposites with vacancies and impurities. Surfaces and Interfaces 42 (2023) 103428


2020

Mazalová M., Všianská M., Pavlů J., Šob M.: The Effect of Vacancies on Grain Boundary Segregation in Ferromagnetic fcc Ni. Nanomaterials 10 (2020) 691

Polsterová S., Friák M., Všianská M., Šob M.: Quantum-Mechanical Assessment of the Energetics of Silver Decahedron Nanoparticles. Nanomaterials 10 (2020) 767


2019

Koutná N., Řehák P., Chen Z., Bartosik M., Fallmann M., Černý M., Zhang Z., Friák M., Šob M., Mayrhofer P., Holec D.: Correlating structural and mechanical properties of AlN/TiN superlattice films. Scr. Mater. 165 (2019) 159-163

Černý M., Šesták P., Řehák P., Všianská M., Šob M.: Atomistic approaches to cleavage of interfaces. Model. Simul. Mater. Sci. Eng. 27 (2019) 035007

Meng F., Všianská M., Friák M., Šob M.: Surface-induced magnetism in intermetallics: Ni3Ge compound as a case study. J. Magn. Magn. Mater. 474 (2019) 273-281

Káňa T., Zouhar M., Černý M., Šob M.: Ab initio study of the theoretical strength and magnetism of the Fe-Pd, Fe-Pt and Fe-Cu nanocomposites. J. Magn. Magn. Mater. 469 (2019) 100-107


2018

Koutná N., Holec D., Friák M., Mayrhofer P., Šob M.: Stability and elasticity of metastable solid solutions and superlattices in the MoN-TaN system: First-principles calculations. Mater. & Design 144 (2018) 310-322

Lejček P., Všianská M., Šob M.: Recent trends and open questions in grain boundary segregation (INVITED FEATURE PAPER). J. Mater. Res. 33 (2018) 2647-2660

Friák M., Holec D., Šob M.: Quantum-Mechanical Study of Nanocomposites with Low and Ultra-Low Interface Energies. Nanomaterials 8 (2018) 1057

Friák M., Holec D., Šob M.: An ab initio study of mechanical and dynamical stability of MoSi2. J. Alloys Comp. 746 (2018) 720-728

Friák M., Zelený M., Všianská M., Holec D., Šob M.: An Ab Initio Study of Connections between Tensorial Elastic Properties and Chemical Bonds in Sigma5(210) Grain Boundaries in Ni3Si. Materials 11 (2018) 2263

Paidar V., Šob M., Vítek V.: Dislocation dissociations in C11b MoSi2 and their impact on its plastic deformation. Intermetallics 97 (2018) 34-41

Friák M., Kroupa P., Holec D., Šob M.: An Ab Initio Study of Pressure-Induced Reversal of Elastically Stiff and Soft Directions in YN and ScN and Its Effect in Nanocomposites Containing These Nitrides. Nanomaterials 8 (2018) 1049

Miháliková I., Friák M., Jirásková Y., Holec D., Koutná N., Šob M.: Impact of Nano-Scale Distribution of Atoms on Electronic and Magnetic Properties of Phases in Fe-Al Nanocomposites: An Ab Initio Study. Nanomaterials 8 (2018) 1059

Šesták P., Friák M., Holec D., Všianská M., Šob M.: Strength and Brittleness of Interfaces in Fe-Al Superalloy Nanocomposites under Multiaxial Loading: An ab initio and Atomistic Study. Nanomaterials 8 (2018) 873


2017

Řehák P., Černý M., Holec D.: Interface-induced electronic structure toughening of nitride superlattices. Surf. Coat. Technol. 325 (2017) 410-416

Lejček P., Šob M., Paidar V.: Interfacial segregation and grain boundary embrittlement: An overview and critical assessment of experimental data and calculated results. Prog. Mater. Sci. 87 (2017) 83-139

Friák M., Všianská M., Holec D., Zelený M., Šob M.: Tensorial elastic properties and stability of interface states associated with Sigma5(210) grain boundaries in Ni3(Al,Si). Sci. Technol. Adv. Mater. 18 (2017) 273-282

Friák M., Všianská M., Holec D., Šob M.: Quantum-mechanical study of tensorial elastic and high-temperature thermodynamic properties of grain boundary states in superalloy-phase Ni3Al. IOP Conf. Ser.: Mater. Sci. Eng. 219 (2017) 012019

Lejček P., Šob M., Paidar V.: Segregace příměsí na hranicích zrn a mezikrystalová křehkost - významná česká stopa ve fyzice materiálů. Čs. čas. fyz. 67 (2017) 203-211

Všianská M., Vémolová H., Šob M.: Segregation of sp-impurities at grain boundaries and surfaces: comparison of fcc cobalt and nickel. Model. Simul. Mater. Sci. Eng. 25 (2017) 085004

Holec D., Zhou L., Riedl H., Koller C., Mayrhofer P., Friák M., Šob M., Koermann F., Neugebauer J., Music D.: Atomistic modeling-based design of novel materials. Adv. Eng. Mater. 19 (2017) 1600688

Dey P., Nazarov R., Dutta B., Yao M., Herbig M., Friák M., Hickel T., Raabe D., Neugebauer J.: Ab initio explanation of disorder and off-stoichiometry in Fe-Mn-Al-C kappa-carbides. Phys. Rev. B 95 (2017) 104108


2016

Černý M., Šesták P., Řehák P., Všianská M., Šob M.: Ab initio tensile tests of grain boundaries in the fcc crystals of Ni and Co with segregated sp-impurities. Mater. Sci. Eng. A 669 (2016) 218-225

Káňa T., Hüger E., Legut D., Čiripová L., Šob M.: Magnetism and deformation of epitaxial Pd and Rh thin films. Phys. Rev. B 93 (2016) 134422

Zouhar M., Šob M.: Ab initio study of deformed As, Sb, and Bi with an application to thin films. Phys. Rev. B 94 (2016) 184110