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Ab initio potentials for the calculation of the dynamical and elastic properties of α-quartz

✍ Scribed by J. Purton; R. Jones; C. R. A. Catlow; M. Leslie

Publisher
Springer-Verlag
Year
1993
Tongue
English
Weight
827 KB
Volume
19
Category
Article
ISSN
0342-1791

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✦ Synopsis

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 derived potentials.

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