The Effect of Melting Temperature on Hybridization State of DLC Film Based on the Molecular Dynamic Simulation
In this paper,the molecular model of diamond was established based on the Tersoff potential function and molecular dynamics(MD)method.Through analyzing the atomic bonding structure,radial distribution function(RDF)curves,and the atoms'coordination number during different melting temperatures and cooling processes,the formation mechanism of atomic morphology hybridization during the preparation of diamond like carbon(DLC)films was revealed at the atomic scale.The results show that the DLC film is mainly composed of C-sp3 and C-sp2 hybrid phases.When the temperature is lower than 6000 K,the melting and cooling process will not cause the structural transformation of the C-sp3 hybrid,and the properties of the films are relatively stable.When the temperature is higher than 7000 K,a large number of C-sp3 hybrid atoms are transformed to C-sp2 and C-sp1 during melting.In the cooling and relaxation equilibrium process,the high energy state C-sp3 hybrid atoms will be transformed to C-sp2,but the number of C-sp1 hybrid has little change.The melting temperature has a major effect on the percentage content of C-sp3 and C-sp2 phases during the preparation of DLC films.When the content of C-sp2 hybridization exceeds 40％in the system,the properties of the films tend to be graphitic.
Molecular dynamicMelting temperatureRadial distribution functionCoordination numberDiamond Like CarbonHybridization
万方数据
维普
