Journal of the Korean Ceramic Society (한국세라믹학회지)

The Korean Ceramic Society (한국세라믹학회)
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Molecular Dynamic Simulations of the Phase Transition of $\alpha-quartz$ and $\alpha-quartz-type$-type $GeO_2$ under High Pressure

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

  • 김대원 (한국과학기술원 재료공학과) ;
  • 노광수 (한국과학기술원 재료공학과) ;
  • 최희락 (부경대학교 재료공학과) ;
  • 성태현 (전력연구원 에너지, 환경고등연구소) ;
  • ;
  • Published : 1997.07.01
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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.

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References

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