- 분자동력학법에 의한(62-x)CaO·38Al2O3 ·xBaO 유리의 구조 분석
- ㆍ 저자명
- 이성주,강은태,Lee. Seong-Joo,Kang. Eun-Tne
- ㆍ 간행물명
- 한국세라믹학회지
- ㆍ 권/호정보
- 2007년|44권 3호|pp.175-181 (7 pages)
- ㆍ 발행정보
- 한국세라믹학회
- ㆍ 파일정보
- 정기간행물| PDF텍스트
- ㆍ 주제분야
- 기타
Molecular dynamics simulation (MD) of $(62-x)CaO{cdot}38Al_{2}O_{3}{cdot}xBaO$ glasses has been carried out using empirical potentials with the covalent term. The simulations closely reproduce the total neutron correlation functions of glass with 5 mol% BaO and physical properties of these glasses such as elastic constants. For these glasses, aluminum is tetrahedrally coordinated by oxygen, but there is a part of five-fold and six-fold coordination of aluminum. There are no major changes to the mid-range structure of glass, as barium is substituted for calcium. To predict the barium coordination number, we have used the bond valence (BV) theory and also compared the results of simulation with Bond valence. The coordination number for oxygen around barium atoms is close to 8 and the average distance of barium and oxygen is nearly 2.80 A. The viscosity of these glasses increases with the content of barium oxide substituted for calcium oxide.