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Ab initio calculation of the elastic properties and the lattice dynamics of the AgBr1−xClx alloy

✍ Scribed by Kh. Bouamama; P. Djemia; K. Daoud; S.M. Chérif

Book ID
116375479
Publisher
Elsevier Science
Year
2009
Tongue
English
Weight
531 KB
Volume
47
Category
Article
ISSN
0927-0256

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Ab initio potentials for the calculation
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✍ 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