Search Results - "Sob, M."

Ab initio calculations of mechanical properties: Methods and applications by Pokluda, J., Černý, M., Šob, M., Umeno, Y.

“…This article attempts to critically review a rather extended field of ab initio calculations of mechanical properties of materials. After a brief description…”
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What is the true ground state of intermetallic compound Fe3Al? by Všianská, M., Šob, M.

“…We discuss recent doubts about the true ground-state (GS) structure of the intermetallic compound Fe3Al. It seems that it should be the D03 structure (observed…”
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Entropy matters in grain boundary segregation by Lejček, P., Hofmann, S., Všianská, M., Šob, M.

“…Starting with a fairly comprehensive database on experimental results on enthalpy and entropy of grain boundary segregation, the detrimental influence of…”
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The effect of segregated sp-impurities on grain-boundary and surface structure, magnetism and embrittlement in nickel by Všianská, M., Šob, M.

“…We present a detailed theoretical study of segregation and strengthening/embrittling energy of sp-elements from the 3rd, 4th and 5th period (Al, Si, P, S, Ga,…”
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Multi-phase ELAStic Aggregates (MELASA) software tool for modeling anisotropic elastic properties of lamellar composites by Friák, M., Lago, D., Koutná, N., Holec, D., Rebok, T., Šob, M.

“…We introduce a new web-based tool called MELASA (Multi-phase ELAStic Aggregates), open-access available at https://melasa.cerit-sc.cz, for computations and…”
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Effect of high pressure on magnetic properties of CrMnFeCoNi high entropy alloy by Kamarád, J., Friák, M., Kaštil, J., Schneeweiss, O., Šob, M., Dlouhý, A.

“…The temperature and magnetic field dependences of magnetization of the Cantor CrMnFeCoNi alloy were studied at ambient and high (up to 1 GPa) external…”
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Ab initio tensile tests of grain boundaries in the fcc crystals of Ni and Co with segregated sp-impurities by Cerny, M, Sestak, P, ehak, P, Vsianska, M, Sob, M

“…Models of Σ5(210) grain boundaries in crystals of fcc Ni and fcc Co with segregated sp-impurities (Al, Si, P, S, Ga, Ge, As, Se, In, Sn, Sb, and Te) have been…”
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Professor Jan Vřešťál and His Contributions Towards the Implementing of Ab Initio Data into the CALPHAD Method and Extension of the Phase Diagram Calculations Down to 0 K by Kroupa, A., Pavlů, J., Šob, M.

“…The paper describes the development of implementation of ab initio results into the CALPHAD method and of calculations of phase diagrams down to 0 K, where…”
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Shear instabilities in perfect bcc crystals during simulated tensile tests by Černý, M., Šesták, P., Pokluda, J., Šob, M.

“…This work demonstrates a simple but efficient way as to how to determine the existence of shear instabilities in ideal bcc crystals under uniaxial loading. The…”
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Ab initio study of the bcc-hcp transformation in iron by Friák, M., Šob, M.

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Planar defects and dislocations in transition-metal disilicides by Paidar, V., Čák, M., Šob, M., Inui, H.

“…The structures of transition-metal disilicides are constituted of different stacking of identical atomic planes at four different positions A, B, C, D: AB in…”
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Ab initio study of formation energy and magnetism of sigma phase in Cr–Fe and Cr–Co systems by Pavlu, J, Vrestal, J, Sob, M

“…First-principles electronic structure calculations of total energy differences between the sigma phase and Reference States (RS) of pure constituents in Cr–Fe…”
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The theoretical and experimental study of the Sb-Sn nano-alloys by Kroupa, A., Vykoukal, V., Káňa, T., Zemanová, A., Pinkas, J., Šob, M.

“…The Sb-Sn nano-alloys were prepared by wet synthesis and studied experimentally and by theoretical modelling. A combination of CALPHAD and ab initio method for…”
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Mechanical and magnetic properties of Mn-Pt compounds and nanocomposites by Kana, T, Sob, M

“…An analysis of mechanical and magnetic properties of Mn-Pt compounds and nanocomposites is provided using ab initio electronic structure calculations. Adding…”
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Ab initio study of phase transformations in transition-metal disilicides by Káňa, T., Šob, M., Vitek, V.

“…We suggest and investigate three possible displacive structural transformation paths between the ideal C11 b, C40 and C54 structures in MoSi 2, VSi 2 and TiSi…”
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Modelling of phase equilibria in the Hf-V system below room temperature by Vřesťál, J., Pavlů, J., Wdowik, U.D., Sob, M.

“…Phase transformation from orthorhombic HfV2 structure to cubic C15 Laves phase structure, which occurs during heating at about 114 K, is well known. In this…”
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Thermodynamic modeling of Laves phases in the Cr–Hf and Cr–Ti systems: Reassessment using first-principles results by PAVLU, J, VREST'AL, J, SOB, M

“…The Cr–Hf and Cr–Ti belong to interesting systems exhibiting the existence of all polytypes of Laves phases, i.e. lower-temperature cubic C15 and…”
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Ab initio calculation of tensile strength in iron by Friák, M., Šob||, M., Vitek, V.

“…A tensile test in ferromagnetic iron for loading in [001] and [111] directions is simulated by ab initio electronic structure calculations using all-electron…”
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Facet-controlled phase separation in supersaturated Au-Ni nanoparticles upon shape equilibration by Herz, A., Friák, M., Rossberg, D., Hentschel, M., Theska, F., Wang, D., Holec, D., Šob, M., Schneeweiss, O., Schaaf, P.

“…Solid-state dewetting is used to fabricate supersaturated, submicron-sized Au-Ni solid solution particles out of thin Au/Ni bilayers by means of a rapid…”
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Re-modeling of Laves phases in the Cr–Nb and Cr–Ta systems using first-principles results by Pavlu, J, Vrest'al, J, Sob, M

“…Total energies of Laves phases Cr 2X, CrX 2, CrCr 2 and XX 2 (X=Nb,Ta) in all three structural forms C14, C15 and C36 have been calculated ab initio by…”
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