Computer-aided Instruction On The Film Structure And Adsorptive Aggradations Of CN_X

The hardness of β-C₃N₄ may exceed diamond, although this material has been indicated, the result shows it is not easy to compose crystalβ-phase silicon nitride , the aggradations of uncrystallized CN_X appeared obviously. Otherwise there are no samples in nature; we have many problems in investigation of the microstructure of C₃N₄.Discover module in Materials Studio has been applied to study microstructures of crystal. The simulated results indicate that the coordination number of C in the structure of C₃N₄ is 3.92 and that of N is 3.07. The coordination polyhedron of C is tetrahedron., and N is triangular. The Elasticity coefficient of β-C₃N₄ calculated is 436.2GPa, accord with which Liu had calculated by VCS-MD(437GPa).The deposition courses of C2, N2, CN clusters in horniness alloy surface are simulated by molecular dynamics and the first-principles pseudo potential total energy methods. Physical and chemical adsorption model are build to study the clusters (atoms) interactions with underlay surface in 298K, 400K, 500K, 600K, 700K. The interaction energy is calculated and clusters' adsorption mechanism in horniness alloy surface is studied. And discussed the structure and energy of adsorption. The results show C and N atom can be attracted chemically by these types of surfaces, there is no ionic bond between N2 and W, but the strongest ionic bond appeared between C2 and W, a strong ionic bond created between W and CN for absorbed CN on W(110). The append bond of Si was partial saturated for the C,N clusters absorbed on Si surface. The Si surface also shows metal property. Clusters of C2, N2 and CN can absorb on Cu surface, the most stable is C2, the more stable is CN, N2 shows not stable on Cu surface. There is a intense ionic bond between W and CN , on the surface of horniness alloy, 600K is the proper temperature for growth of thin film of CN_X by CAI.