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Thermal parameters for α-quartz: a lattice-dynamical calculation

✍ Scribed by Pilati, T. ;Demartin, F. ;Gramaccioli, C. M.


Book ID
114515046
Publisher
International Union of Crystallography
Year
1994
Tongue
English
Weight
679 KB
Volume
50
Category
Article
ISSN
0108-7681

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Ab initio potentials for the calculation
✍ J. Purton; R. Jones; C. R. A. Catlow; M. Leslie 📂 Article 📅 1993 🏛 Springer-Verlag 🌐 English ⚖ 827 KB

Ab initio LDF theory has been used to derive interatomic potentials for the Si-O and O-O interaction in e-quartz. The potentials have been used to study the lattice dynamical properties of c~-quartz from 1 atm to 12.5 Gpa pressure. The results are compared with other calculated and experimentally de