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Ab initio investigation on the elastic, dynamical and thermodynamic properties of LiCl

โœ Scribed by Hou, H.J.; Kong, F.J.; Yang, J.W.; Wan, S.Q.; Yang, S.X.


Book ID
120613496
Publisher
Elsevier Science
Year
2013
Tongue
English
Weight
717 KB
Volume
428
Category
Article
ISSN
0921-4526

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Ab initio potentials for the calculation
โœ J. Purton; R. Jones; C. R. A. Catlow; M. Leslie ๐Ÿ“‚ Article ๐Ÿ“… 1993 ๐Ÿ› Springer-Verlag ๐ŸŒ English โš– 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