Новая возможная структура силицида Mg-=SUB=-2-=/SUB=-Si под давлением | Zendy

Ю.В. Луняков | Zendy

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Новая возможная структура силицида Mg-=SUB=-2-=/SUB=-Si под давлением

Author(s) -

Ю.В. Луняков

Publication year - 2018

Publication title -

физика твердого тела

Language(s) - English

Resource type - Journals

eISSN - 1726-7498

pISSN - 0367-3294

DOI - 10.21883/ftt.2018.05.45778.243

Subject(s) - lattice (music) , silicide , density functional theory , symmetry (geometry) , crystal structure , materials science , condensed matter physics , statistical physics , mathematics , crystallography , physics , silicon , chemistry , geometry , quantum mechanics , metallurgy , acoustics

As a result of an evolutionary search based on the density functional theory, a new low-symmetry structure of silicide Mg_2Si under pressure was discovered. This structure can exist along with the known structures of the symmetry Pnma and P63/mmc and is stable at a pressure of about 20 GPa. The lattice parameters of the discovered structure are in better agreement with the experimental values than the lattice parameters of the known structures.

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