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3rd Users' Conference of IT4Innovations

5–6 Nov 2019
IT4Innovations
Europe/Prague timezone

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Session

Users' Talks II - Chairman Paolo Nicolini - Czech Technical University in Prague

5 Nov 2019, 14:00
atrium (IT4Innovations)

atrium

IT4Innovations

Studentská 1B 708 33 Ostrava - Poruba

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  1. 37. Theoretical study of effect of segregated impurities on the structure and properties of grain boundaries in Ni3Fe
    Monika Všianská (Masaryk University, Faculty of Science, Department of Chemistry)
    05/11/2019, 14:00
    Users' talks
    User's talk

    Introduction. Grain boundaries (GB) represent an important class of two-dimensional extended defects and macroscopic strength of polycrystalline materials depends strongly on GB cohesion. It was found that the impurities in ppm concentration can drastically change material properties. For example, in magnetic materials they can significantly change magnetic moments in the GB region....

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  2. 12. Accurate calculation of the binding strength of methane clathrate
    Jiri Klimes (Faculty of Mathematics and Physics, Charles University)
    05/11/2019, 14:15
    Users' talks
    User's talk

    Methane clathrates are solid materials ocurring in the depths of oceans. Their structure composes of water cage-like framework which surrounds methane molecules. One of the basic properties which decides the stability of the structure is the strength of the binding between methane molecules and the water framework. Interestingly, this property is very difficult to calculate accurately using...

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  3. 3. Alloy analogy model: Finite-temperature description of magnetic solids
    Dr David Wagenknecht (Department of Condensed Matter Physics, Faculty of Mathematics and Physics, Charles University)
    05/11/2019, 14:30
    Users' talks
    User's talk

    For a purpose of novel electronic and spintronic applications, it is desired to describe realistic behavior of magnetic materials from first principles. Ab inito approaches can save a lot of experimental expenses; however, it is extremely complicated to compute material properties influenced by real-life phenomena. For a design of new devices, treatment of chemical impurities and...

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