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Molecular Dynamics Study of Atomic Structure and Diffusion Behavior in Amorphous Silicon Nitride Containing Boron
Author(s) -
Matsunaga Katsuyuki,
Iwamoto Yuji
Publication year - 2001
Publication title -
journal of the american ceramic society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.9
H-Index - 196
eISSN - 1551-2916
pISSN - 0002-7820
DOI - 10.1111/j.1151-2916.2001.tb00990.x
Subject(s) - boron , amorphous solid , boron nitride , polyamorphism , materials science , molecular dynamics , diffusion , silicon , nitrogen , chemical physics , crystallography , chemistry , nanotechnology , computational chemistry , thermodynamics , metallurgy , organic chemistry , physics
We have performed molecular dynamics simulations of amorphous Si 3 N 4 containing boron (Si‐B‐N). We have examined short‐range atomic arrangements and self‐diffusion constants of amorphous Si‐B‐N systems with various boron contents. Our simulations show that boron atoms are threefold coordinated by nitrogen atoms and that nitrogen atoms are bonded to both silicon and boron atoms in the amorphous network of Si‐B‐N. Also, the self‐diffusion constant of nitrogen in Si‐B‐N is much decreased compared with that in amorphous Si 3 N 4 . This suggests that boron is important in decreasing the mobility of atoms in amorphous Si‐B‐N, which may explain the improved thermal stability of amorphous Si‐B‐N relative to amorphous Si 3 N 4 observed experimentally.