Quantum-mechanical modelling of SiC-TiSi2 nanocomposite

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Publikace nespadá pod Ústav výpočetní techniky, ale pod Přírodovědeckou fakultu. Oficiální stránka publikace je na webu muni.cz.

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DRGOŇA Jaroslav PAVLŮ Jana ŠOB Mojmír

Rok publikování 2021
Druh Konferenční abstrakty
Fakulta / Pracoviště MU

Přírodovědecká fakulta

Citace
Popis We deal with the quantum-mechanical modelling of SiC-TiSi2 nanocomposite, including analyses of the 3C-SiC and C54-TiSi2 and elements contained in them in their standard states. In the frame of the work, equilibrium lattice parameters and total energies were obtained. The heats of formation of compounds, with respect to the elements in their standard states, were calculated from the total energies. Subsequently, both compounds were combined into SiC-TiSi2 nanocomposites with eight different interfaces. The heats of formation of both nanocomposites and interfaces were evaluated and the most stable interface was determined. It shows that C54-TiSi2 (001) planes prefer being connected to carbon planes of 3C-SiC over a connection to silicon planes of 3C-SiC. The calculations were performed within the density functional theory using the VASP code.
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