FIRST-PRINCIPLES STUDY OF INTERFACE ENERGIES IN Fe-Al-BASED SUPERALLOY NANOCOMPOSITES

Logo poskytovatele

Varování

Publikace nespadá pod Filozofickou fakultu, ale pod Přírodovědeckou fakultu. Oficiální stránka publikace je na webu muni.cz.
Autoři

MIHÁLIKOVÁ Ivana SLÁVIK Anton FRIÁK Martin VŠIANSKÁ Monika KOUTNÁ Nikola HOLEC D. ŠOB Mojmír

Rok publikování 2018
Druh Článek ve sborníku
Konference 9th International Conference on Nanomaterials - Research and Application (NANOCON)
Fakulta / Pracoviště MU

Přírodovědecká fakulta

Citace
Klíčová slova Nanocomposites; Fe-Al based superalloys; ab initio calculations; interface energies
Popis Fe-Al-based nanocomposites with a superalloy-type of microstructure constitute a very promising class of materials. They possess a great potential as an alternative to the currently used steel grades in high temperature applications. Intermetallics-containing nanocomposites, such as those with the Fe3Al compound being one of the phases, may open a way towards future automotive and energy-conversion technologies with lower fuel consumption and reduced environmental impact. We employ quantum-mechanical calculations to analyze relations between ordering tendencies of Al atoms in the disordered Fe-18.75at.% Al phase on one hand and thermodynamic, structural and magnetic properties of Fe-Al-based nanocomposites on the other. When comparing supercells modeling disordered Fe-Al phase with different atomic distribution of atoms we find out that the supercell without 1st and 2nd nearest neighbor Al-Al pairs has a lower energy than that mimicking a perfect disorder (a special quasi-random structure, SQS). Further, coherent interfaces with (001), (110) and (1-10) crystallographic orientations between Fe3Al compound and SQS Fe-Al phase have higher energies than those exhibiting atomic distribution without 1st and 2nd nearest neighbor Al-Al pairs.
Související projekty:

Používáte starou verzi internetového prohlížeče. Doporučujeme aktualizovat Váš prohlížeč na nejnovější verzi.