Open AccessКомпьютерное моделирование структуры и механических свойств слоев силицена на графите при движении иона лития
Author(s) -
А.Е. Галашев,
К.А. Иваничкина
Publication year - 2019
Publication title -
fizika tverdogo tela
Language(s) - English
Resource type - Journals
eISSN - 1726-7498
pISSN - 0367-3294
DOI - 10.21883/ftt.2019.02.47139.146
Subject(s) - silicene , materials science , polyhedron , ion , graphite , substrate (aquarium) , electric field , planar , condensed matter physics , voronoi diagram , vacancy defect , chemical physics , crystallography , molecular physics , nanotechnology , physics , composite material , chemistry , geometry , graphene , oceanography , mathematics , computer graphics (images) , quantum mechanics , geology , computer science
The molecular dynamics method is applied to study structural and mechanical effects appearing during the lithium ion motion in a dc electric field along a planar channel formed by perfect silicene sheets and sheets containing vacancy-type defects. Mono-, di-, tri-, and hexavacancies of rather densely and uniformly filled silicene sheets are arranged one above the other on a graphite substrate. The times of Li^+ ion passage through silicene channels with various gaps are determined. The construction of Voronoi polyhedra and truncated polyhedrons, whose centers coincide with the moving ion position allowed revealing the structural features inherent to the two-dimensional layered structure. The nature of stresses appearing in silicene sheets most critical to ion motion over the channel is determined.