Browsing by Subject "ab initio"
Now showing items 1-6 of 6
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An Ab Initio Study of Connections between Tensorial Elastic Properties and Chemical Bonds in Sigma5(210) Grain Boundaries in Ni3Si
(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
(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 ... -
Impact of Antiphase Boundaries on Structural, Magnetic and Vibrational Properties of Fe3Al
(MDPI, 2020-11-01)We performed a quantum-mechanical study of the effect of antiphase boundaries (APBs) on structural, magnetic and vibrational properties of Fe3Al compound. The studied APBs have the {001} crystallographic orientation of ... -
Magnetic and Magneto-Optical Properties of Fe75-xMn25Gax Heusler-like Compounds
(MDPI, 2020-02-04)Fe75-xMn25Gax Heusler-like compounds were investigated in a wide range of Fe/Ga ratios while keeping the Mn content constant and equal 25 at% in order to elucidate the interplay between magnetic properties and composition. ... -
Strength and Brittleness of Interfaces in Fe-Al Superalloy Nanocomposites under Multiaxial Loading: An ab initio and Atomistic Study
(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 ... -
Webový server pro predikci 3D struktury proteinu
Tato práce se zabývá proteiny, především jejich strukturou a způsoby predikce terciární, neboli 3D, struktury. Predikce terciární struktury je důležitá pro zjištění funkce těchto životně důležitých látek. Využití metod ...