Molecular Dynamics Study of Structures and Phase Transitions in C_<76>(D_2)Crystals

概要

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Crystal structures of C7(, with (D2) synametry were calctulated by molecular dynamics simulatuon using reliable potential function. We observed three phases in the crystal structture, a facecenter cubic ( fcc) and two hexagonal (hewn, and hex2). The lattice constants and transitiontemperatures of fcc and hex2 were good in agreezment with experiments. The lattice constantsof the crystals were a : 15.50 A for the f cc and a : 10.93, c : 17.50 A for the hex2, respectively,at [00111 teraaperature. The transition ternperatures were about 200 K for the fcc, and about 350and 500 K for the hex2. However any phase corresponding to the hexl has not been reported111 expernrnents. The lattice constants were a : 10.50, c : 18.42 A at roonu temperatttre andtransition teznperatures were about 100 and 400 K. The calctrlated lattice stabilizing energy anddensity of hexl were greater than those of hex2.
社団法人日本物理学会の論文
1998-03-15