Bonding changes across the α-cristobalite → stishovite transition path in silica

High Pressure Research

Volumn 29, Issue 1, 2009, Pages 93-96

  Gracia, L ^a,c   Contreras Garcia J ^b,c   Beltran A ^a,c   Recio, J M ^b,c  

^a UNIVERSITAT JAUME I   (Spain)

^b UNIVERSITY OF OVIEDO   (Spain)

^c Instituto Univ de Materiales y Nanotecnología   (Spain)

Author keywords

Chemical bonding; Electron localization function; Phase transition; Silica

Indexed keywords

ATOMIC DISPLACEMENT; BONDING NETWORKS; CHEMICAL BONDING; CHEMICAL BONDINGS; CRISTOBALITES; CRITICAL POINTS; ELECTRON DENSITIES; ELECTRON LOCALIZATION FUNCTION; IONICITIES; LONE PAIR; OCTAHEDRAL COORDINATION; TRANSITION PATHS; VALENCE SHELLS;

ELECTRIC FURNACES; ELECTRONS; EQUATIONS OF STATE; MARTENSITIC TRANSFORMATIONS; OXYGEN; SILICA; SILICATE MINERALS;

CHEMICAL BONDS;

EID: 68349111802     PISSN: 08957959     EISSN: 14772299     Source Type: Journal    
DOI: 10.1080/08957950802417164     Document Type: Conference Paper

References (15)

1. Y. Tsuchida and T. Yagi, New pressure-induced transformations of silica at room-temperature, Nature 347 (1990), pp. 267-269.
2. B. Silvi, L.H. Jolly, and P. Darco, Pseudopotential periodic hartree-fock study of the cristobalite to stishovite phase-transition, Theochem. J. Mol. Struct. 92 (1992), pp. 1-9.
3. J. Liu, L. Topor, J. Zhang, A. Navrotsky, and R.C. Liebermann, Calorimetric study of the coesite stishovite transformation and calculation of the phase boundary, Phys. Chem. Miner. 23 (1996), pp. 11-16.
4. D.D. Klug, R. Rousseeau, K. Uehara, M. Bernasconi, Y. Le Page, and J.S. Tse, Ab initio molecular dynamics study of the pressure-induced phase transformations in cristobalite, Phys. Rev. B 63 (2001), pp. 104106-1-5.
5. L.P. Huang, M. Durandurdu, and J. Kieffer, Transformation pathways of silica under high pressure, Nature Mater. 5 (2006), pp. 977-981.
6. R. Dovesi, V.R. Saunders, C. Roetti, R. Orlando, C.M. Zicovich-Wilson, F. Pascale, B. Civalleri, K. Doll, N.M. Harrison, I.J. Bush, P. D'Arco, and M. Blundell, CRYSTAL'06 user's manual, University of Torino, 2006.
7. M.A. Blanco, E. Francisco, andV. Luaña, GIBBS: isothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye model, Comput. Phys. Commun. 158 (2004), pp. 57-72.
8. M. O'Keeffe and B.G. Hyde, Cristobalites and topologically-related structures, Acta Crystallogr. B 32 (1976), pp. 2923-2936.
9. A.D. Becke and K.E. Edgecombe, A simple measure of electron localization in atomic and molecular-systems, J. Chem. Phys. 92 (1990), pp. 5397-5403.
10. B. Silvi and A. Savin, Classification of chemical-bonds based on topological analysis of electron localization functions, Nature 371 (1994), pp. 683-686.
11. J. Contreras-García, A Martín Pendás, B. Silvi, and B.J. M. Recio, Useful applications of the electron localization function in high-pressure crystal chemistry, J. Phys. Chem. 69 (2008), pp. 2204-2207.
12. D.C. Palmer, L.W. Finger, R.J. Hemley, and R.T. Downs, The high pressure behavior of cristobalite, International Union of Crystallography, High-Pressure Group Meeting, (1992). Available at: http://www.geo.arizona.edu/ xtal/group/pdf/cristobalite.pdf.
13. N.L. Ross, J.-F. Shu, R.M. Hazen, and T. Gasparik, High-pressure crystal-chemistry of stishovite, Amer. Miner. 75 (1990), pp. 739-747.
14. I. Bytheway, R.J. Gillespie, T.H. Tang, and R.F.W. Bader, Core distortions and geometries of the difluorides and dihydrides of Ca, Sr, and Ba, Inorg. Chem. 34 (1995), pp. 2407-2414.
15. A. Martín Pendás, A. Costales, M.A. Blanco, J.M. Recio, and V. Luaña, Local compressibilities in crystals, Phys. Rev. B 62 (2000), pp. 13970-13978.