First principle studies of atomic structure and electronic status for silicon nitride in sliding process

Abstract

We study a sliding properties of β-silicon nitride for{0110}, <0001> direction (slip system) by using the first principle molcular dynamics method (FPMD). Detail of atomic configurarion and electoric structure of the material under sliding deformation are examined. It has been proved by means of clasical molecular dynamics (CMD) that sliding easily occurs in this system. First princple simulation also show that the atoms around a Si-N bond in a slipping inter layer region significantly move and the system becomes more stable, while a Si-N bond strech.