Theoretical investigation of moganite

Journal article

The structure and properties of two different modifications of moganite have been studied using density functional theory, and the results have been compared to quartz. It is shown that the enthalpy difference between quartz and moganite, whose structure can be understood as Brazil twinning of quartz on a unit cell length scale, is negligible. This explains the significant amount of moganite in fine-grained quartz samples, as well as the frequent occurrence of Brazilian twinning in quartz. Th...

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Authors: Hantsch, U; Winkler, B; Pickard, C; Gale, J; Warren, M

• Publication status: Published
• Journal: EUROPEAN JOURNAL OF MINERALOGY
• Volume: 17
• Issue: 1
• Pages: 21-30
• Publication date: 2005-01-01
• DOI: 10.1127/0935-1221/2005/0017-0021
• EISSN: 0000-0000
• ISSN: 0935-1221
• Language: English
• Keywords: high pressure; density functional theory; Brazil twinning; quartz; moganite