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


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

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Purton, J., Jones, R., Catlow, C.R.A. et al. Ab initio potentials for the calculation of the dynamical and elastic properties of α-quartz. Phys Chem Minerals 19, 392–400 (1993).

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  • Mineral Resource
  • Elastic Property
  • Material Processing
  • Dynamical Property
  • Interatomic Potential