- 고압력하에서의 $alpha-quartz$와 $alpha-quartz$ 형 $GeO_2$의 상전이에 관한 분자동력학시뮬레이션
- ㆍ 저자명
- 김대원,노광수,최희락,성태현
- ㆍ 간행물명
- 요업학회지
- ㆍ 권/호정보
- 1997년|34권 7호|pp.713-721 (9 pages)
- ㆍ 발행정보
- 한국세라믹학회
- ㆍ 파일정보
- 정기간행물| PDF텍스트
- ㆍ 주제분야
- 기타
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.