Molecular Dynamic Simulations of the Phase Transition of <TEX>$alpha-quartz$</TEX> and <TEX>$alpha-quartz-type$</TEX>-type <TEX>$GeO_2$</TEX> under High Pressure

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J. Korean Ceram. Soc. > Volume 34(7); 1997 > Article

Journal of the Korean Ceramic Society 1997;34(7): 713.

고압력하에서의 $alpha-quartz$와 $alpha-quartz$ 형 $GeO_2$의 상전이에 관한 분자동력학시뮬레이션

김대원, 노광수, 최희락¹, 성태현², 河村雄³, Zenbe-e Nakagawa⁴

한국과학기술원 재료공학과
¹부경대학교 재료공학과
²전력연구원 에너지, 환경고등연구소
³동경공업대학 지구혹성과학과
⁴아키다대학 광산학부 소재자원 시스템연구시설

Molecular Dynamic Simulations of the Phase Transition of $alpha-quartz$ and $alpha-quartz-type$-type $GeO_2$ under High Pressure

ABSTRACT

Molecular dynamic (MD) simulations with new interatomic potential function including the covalent bond were performed on the phase transition of $alpha$-quartz-type GeO2 under high pressure. The optimized crystal structure and the pressure dependence of the lattice constant showed higher reproducibility than the previous models and were in very good agreement with the experimental data. A phase transition of $alpha$-quartz and $alpha$-quartz-type GeO2 by simulation was found approximately 24 GPa and 6-7 GPa, respectively. This phase transition involved an abrupt volume shrinkage and showed 4-6 coordination mixed structure with the increasing in the coordination number of cation.

Key words: Molecular dynamics simulation, Phase transition, $\alpha-quartz$, $\alpha-quartz-type$-type GeO_2$.