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

Abstract

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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References

  1. Bachelet GB, Hammann DR, Schlüter M (1982) Pseudopotentials that work: from H to Pu. Phys Rev B26:3114–3117

  2. Beest BWH van, Kramer GJ, Santen RA van (1990) Force fields for silicas and aluminophosphates based on it ab initio calculations. Phys Rev Lett 16:1955–1958

  3. Briddon PR, Jones R (1990) Ab initio calculations on the passivation of shallow impurities in GaAs. Phys Rev Lett 64:2535–2538

  4. Catlow CRA, Norgett MJ (1976) Lattice structure and stability of ionic materials. United Kingdom Atomic Energy Authority Report, AEREM 2963

  5. Catlow CRA, Stoneham AM (1983) Ionicity in solids. J Phys C16:4321–4338

  6. Catlow CRA, Price GD (1990) Computer modelling of solid-state inorganic materials. Nature 347:243–248

  7. Chelikowsky JR, Troullier N, Martins JL, King HE (1991) Pressure dependence of the structural properties of α-quartz near the amorphous transition. Phys Rev 844:489–497

  8. Cochran W (1973) The dynamics of atoms in crystals. Struct Prop Solids 3 London: Edward Arnold

  9. Cohen RE (1991) Bonding and elasticity of stishovite SiO2 at high pressure: linearized augmented plane wave calculations. Am Mineral 76:733–742

  10. Dean KJ, Sherman WF, Wilkinson GR (1982) Temperature and pressure dependence of the Raman active modes of vibration of α-quartz. Spectrochim Acta 38A:1105–1108

  11. Dick BG, Overhauser AW (1958) Theory of the dielectric constants of alkali halide crystals. Phys Rev 112:90–113

  12. Dorner B, Grimm H, Rzany (1980) Phonon dispersion branches in α-quartz. J Phys C13:6607–6612

  13. Elcombe MM (1967) Some aspects of the lattice dynamics of quartz. Proc Phys Soc 91:947–958

  14. Gibbs GV (1982) Molecules as models for bonding in silicates. Am Mineral 67:421–450

  15. Hazen RM, Finger LW, Hemley RJ, Mao HK (1989) High-pressure crystal chemistry and amorphisation of α-quartz. Solid State Commun 72:507–511

  16. Hemley RJ (1987) Pressure dependence of Raman spectra of SiO2 polymorphs: α-quartz, coesite and stishovite. In: Manghnani MH, Syono Y (eds) High pressure research in mineral physics. American Geophysical Union, Washington, DC, pp 347–359

  17. Jackson RA, Catlow CRA (1988) Computer simulation studies of zeolite structure. Mol Sim 1:207–224

  18. Jayaraman A, Wood DL, Maines RG (1987) High-pressure Raman study of the vibrational modes in AlPO4 and SiO2 (α-quartz). Phys Rev B35:8316–8321

  19. Jones R (1987a) Ab initio calculation of the phonon frequencies in silicon using small atomic clusters. J Phys C20:271–273

  20. Jones R (1987b) Local density functional calculations of the structure and vibratory modes of the substitutional carbon impurity in silicon. J Phys C20:713–716

  21. Jones R, Öberg S, Heggie MI, Tole P Ab initio calculation of the structure of molecular water in quartz. Phys Chem Minerals (submitted)

  22. Lasaga AC, Gibbs GV (1987) Applications of quantum mechanical potential surfaces to mineral physics calculations. Phys Chem Minerals 14:107–117

  23. Lasaga AC, Gibbs GV (1988) Quantum mechanical potential surfaces and calculations on minerals and molecular clusters 1. STO-3G and 6–31G* results. Phys Chem Minerals 16:29–41

  24. Levien L, Prewitt CT, Weidner DJ (1980) Structure and elastic properties of quartz at pressure. Am Mineral 65:920–930

  25. McMillan PF, Hess AC (1990) Ab initio valence force field calculations for quartz. Phys Chem Minerals 17:97–107

  26. McSkimin HJ, Andreatch P, Thurston RN (1965) Elastic moduli of quartz versus hydrostatic pressure at 25 and-195.8° C. J Applied Phys 36:1625–1632

  27. Nada R, Catlow CRA, Dovesi R, Pisani C (1990) An ab initio Hartree-Fock study of α-quartz and stishovite. Phys Chem Minerals 17:353–362

  28. Parker SC, Price GD (1989) Computer modelling of phase transitions in minerals. Adv Solid State Chem 1:295–327

  29. Perdew J, Zunger A (1981) Self-interaction correction to density functional approximations for many electron systems. Phys Rev B23:5048–5079

  30. Pulay P (1969) Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules. 1. Theory. Mol Phys 17:197–204

  31. Pulay P (1983) Second and third derivatives of variational energy expressions: application to multiconfiguration self-consistent field wavefunctions. J Chem Phys 78:5043–5051

  32. Purton J, Jones R, Heggie MI, Öberg S, Catlow CRA (1992) LDF pseudopotential calculations of the α-quartz structure and hydrogarnet defect. Phys Chem Minerals 18:389–392

  33. Sanders MJ, Leslie M, Catlow CRA (1984) Interatomic potentials for SiO2. J Chem Soc Chem Commun 1271–1273

  34. Sato RK, McMillan PF (1987) An infrared and Raman study of the isotopic species of α-quartz. J Phys Chem 91:3494–3498

  35. Silvi B, D'Arco P, Saunders VR, Dovesi R (1991) Periodic Hartree-Fock study of minerals: tetracoordinated silica polymorphs. Phys Chem Minerals 17:674–680

  36. Teter MP, Allen DC (1987) Non-local pseudopotential molecular dynamical density functional theory: applications to SiO2. Phys Rev Lett 59:1136–1139

  37. Tosi MP (1964) Cohesion of ionic solids in the Born model. Solid State Phys 16:1–120

  38. Tsuneyuki S, Tsukada M, Aoki H, Matsui Y (1988) First principles interatomic potential of silica applied to molecular dynamics. Phys Rev Lett 7:869–872

  39. Winkler B, Dove MT, Leslie M (1991) Static lattice energy minimisation and lattice dynamics calculations on aluminosilicate minerals. Am Mineral 76:313–331

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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). https://doi.org/10.1007/BF00202976

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Keywords

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