A Monte Carlo Simulation Describing Melting Transition of Si-Type Structure in the Condensed Phase with BCC Lattice Model Including Many-Body Interactions
A new lattice model is proposed for Si crystallization from molten state, which is based on Monte Carlo (MC) simulation. In this model, each atom is allowed to move only on BCC lattice sites, and the potential energy of atom depends on the configuration in the 1st nearest neighbors. With the parameter that only the atoms constructing tetrahedron have lower energy than others, the 1st-order phase transition between diamond and random structures is observed, including a hysteresis behavior. On the other hand, with using a parameter set which is defined as a function of the number of the 1st nearest neighbors and the bond angles, which is determined by using genetic algorithm, the state is continuously changed with temperature.
- 東北大学研究所報告. A集, 物理学・化学・冶金学 = Science reports of the Research Institutes, Tohoku University. Ser. A, Physics, chemistry and metallurgy
東北大学研究所報告. A集, 物理学・化学・冶金学 = Science reports of the Research Institutes, Tohoku University. Ser. A, Physics, chemistry and metallurgy 43(1), 23-28, 1997-03-20