Dynamic Simulation of Interstitial Atom in Graphite

概要

論文の詳細を見る
The formation of anxinterstitial atom in graphite crystals is simulated by themolecular dynamic method, in which the characteristic point is that the effect ofcovalent bonds in hexagonal lattices is taken into account as the non-central forceinteraction. It is found that the interstitial atom rests at an asymmetric site in thehexagonal lattice, which is deviated from the symmetric site obtained in the elasticmembranes model for the lamellar structure of graphites. This dynamic process isanalyzed in detail. The self-energy and the migration energy of an interstitial atom areobtained as 1.28 eV and 0.01 eV, respectively. The increase of crystal volume due toan interstital atom amounts to 3.32 atomic volume, which coincides with the ex-perimental value fairly well.
社団法人日本物理学会の論文
1986-08-15