ODS nanodaļiņu veidošanās bcc-Fe tilpumā sākuma stadiju modelēšana no pirmajiem principiem

6533b85bfe1ef96bd12bb8f6

RESEARCH PRODUCT

ODS nanodaļiņu veidošanās bcc-Fe tilpumā sākuma stadiju modelēšana no pirmajiem principiem

Maksims Sokolovs

subject

ODS itrija oksīds Fizika DFT ferīts

description

ODS (angļu: Oxide-Dispersion Strengthened) tēraudus ar Y2O3 piemaisījumiem ir iespējams izmantot kā strukturālo materiālu nākotnes termiskās sintēzes reaktoriem. Tika veikti vairāki eksperementāli tēraudu pētījumi, bet ir svarīgi arī saprast mehānismus, kā Y2O3 nanodaļiņas uzvedas tēraudā. Šim nolūkam tika veiktas vairākas modelēšanas procedūras. Šajā darbā ir parādīti rezultāti, iegūtie ar DFT aprēķiniem, izmantojot VASP programmu. Tika pētītas sistēmu enerģijas atkarībā no Y atoma, vakanču vai O atoma klātbūtnes un savstarpēja novietojuma bcc-Fe matricā. Tika pētītas sekojošas konfigurācijas: Y dažādās pozīcijās ar un bez vakancēm, O dažādās pozīcijas, vakances un O oktaedriskā pozīcijā mijiedarbība atkarībā no attāluma, vakance–Y–vakance un O oktaedriskā pozīcijā mijiedarbība atkarībā no O novietojuma (vienam un diviem O).

year	journal	country	edition	language
2015-01-01

https://dspace.lu.lv/dspace/handle/7/28873

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