Abstract
A study of vacancy defect formation is carried out using a density functional theory molecular dynamics simulation methodology. The objective is to study the effects of electronic excitations in crystalline and non-crystalline silica polymorphs. We present an initial study focusing on the formation energetics of distinct oxygen vacancy defect states in α-quartz.
Original language | English |
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Pages (from-to) | 379-382 |
Number of pages | 4 |
Journal | Materials Research Society Symposium - Proceedings |
Volume | 540 |
Publication status | Published - 1999 |
Event | Proceedings of the 1998 MRS Fall Meeting - The Symposium 'Advanced Catalytic Materials-1998' - Boston, MA, USA Duration: 30 Nov 1998 → 3 Dec 1998 |