108 第一原理分子動力学法による窒化ケイ素の力学特性評価

概要

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A sliding properties of {0110}, <0001> of β-silicon nitride are studied using the first principle molcular dynamics method (FPMD). The system was examined by means of molecular dynamics recently, and it has been proved that easy sliding occurs in this system and the sliding behavior is strongly dependent on rebonding process. Accordingly, we investigate the detail of the Si-N rebonding which happens in the {0110}, <0001> sliding by FPMD. The FPMD calculation is peformed to investigate the electric structure of Si-N bonds as well as energy, without relaxing atomic positions. Finally the result is compared with that of molecular dynamics in order to inspect validity of the potential that was suggested to represent two- and three-body interatomic energy by Vashishta.
一般社団法人日本機械学会の論文
2000-07-31