Režģa dinamikas aprēķini MgxZn1-xO cietajiem šķīdumiem

6533b871fe1ef96bd12d2885

RESEARCH PRODUCT

Režģa dinamikas aprēķini MgxZn1-xO cietajiem šķīdumiem

ČIro Federiko Tipaldi

subject

struktūra dinamika Fizika kristālrežģi MD aprēķini cietie šķīdumi

description

Pētījuma gaitā apskatīti MgO, ZnO un MgxZn1-xO cietie šķīdumi, modelēta kristāliskā režģa dinamika, izmantojot klasiskās molekulārās dinamikas aprēķinu metodi. Aprēķinos galvenokārt izmantota programma General Utility Lattice Program (GULP). Aprēķinos izmantots Bekinghema starpatomārās mijiedarbības potenciāls. Piemeklēti starpatomārās mijiedarbības potenciālu parametri un efektīvie jonu lādiņi, izmantojot no pirmajiem principiem (programmā CRYSTAL) aprēķinātās kristālrežģu svārstību frekvences. Iegūtie potenciāli lietoti, lai aprēķinātu MgO, ZnO un MgxZn1-xO cieto šķīdumu fononu dispersijas līknes un fononu stāvokļu blīvumu. Aprēķini veikti dažādām Mg un Zn atomu attiecībām. Ir salīdzināti iegūtie MgO un ZnO aprēķinu rezultāti ar citu autoru publicētajiem eksperimentālajiem un aprēķinu rezultātiem. Darbā izmantotā klasisko MD aprēķinu metode pieļauj apskatīt liela izmēra režģus un ļoti dažādas piejaukumu koncentrācijas.

year	journal	country	edition	language
2020-01-01

https://dspace.lu.lv/dspace/handle/7/50992

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