Browsing by Author "Holec, David"

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An Ab Initio Study of Connections between Tensorial Elastic Properties and Chemical Bonds in Sigma5(210) Grain Boundaries in Ni3Si

Friák, Martin; Zelený, Martin; Všianská, Monika; Holec, David; Šob, Mojmír (2018-11-13)

Using quantum-mechanical methods we calculate and analyze (tensorial) anisotropic elastic properties of the ground-state configurations of interface states associated with Sigma5(210) grain boundaries (GBs) in cubic ...
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

Friák, Martin; Kroupa, Pavel; Holec, David; Šob, Mojmír (MDPI, 2018-12-01)

Using quantum-mechanical calculations of second- and third-order elastic constants for YN and ScN with the rock-salt (B1) structure, we predict that these materials change the fundamental type of their elastic anisotropy ...
Strength and Brittleness of Interfaces in Fe-Al Superalloy Nanocomposites under Multiaxial Loading: An ab initio and Atomistic Study

Šesták, Petr; Friák, Martin; Holec, David; Všianská, Monika; Šob, Mojmír (MDPI, 2018-10-24)

We present an ab initio and atomistic study of the stress-strain response and elastic stability of the ordered Fe3Al compound with the D03 structure and a disordered Fe-Al solid solution with 18.75 at.% Al as well as of a ...