Elasticity of (K,Na)AlSi3O8 hollandite from lattice dynamics calculations

Physics of the Earth and Planetary Interiors

Volumn 181, Issue 1-2, 2010, Pages 21-26

  Caracas, R ^a   Boffa Ballaran, T ^b  

^a UNIVERSITÉ DE LYON   (France)

^b UNIVERSITÄT BAYREUTH   (Germany)

Author keywords

Alkalis; Density functional theory; Elasticity; Ferroelastic instability; Hollandite; Lattice dynamics; Phase transition; Slabs; Subduction zone

Indexed keywords

DENSITY FUNCTIONAL THEORY; ELASTICITY; FELDSPAR; LATTICE THEORY; LATTICE VIBRATIONS; PERTURBATION TECHNIQUES; PHASE TRANSITIONS; SEISMOLOGY; SHEAR FLOW; SHEAR WAVES; SILICON COMPOUNDS; SODIUM COMPOUNDS;

ALKALIS; FERROELASTICS; HOLLANDITES; SLABS; SUBDUCTION ZONES;

POTASSIUM COMPOUNDS;

ELASTICITY; LATTICE DYNAMICS; PHASE TRANSITION; POTASSIUM; S-WAVE; SEISMIC ANISOTROPY; SEISMIC PROPERTY; SHEAR MODULUS; SLAB; SOFTENING; SUBDUCTION ZONE; WAVE VELOCITY;

EID: 77953288302     PISSN: 00319201     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.pepi.2010.04.004     Document Type: Article

References (40)

1. 8. Phys. Chem. Miner. 2004, 31:85-91.
2. Baroni S., Giannozzi P., Testa A. Green's-function approach to linear response in solids. Phys. Rev. Lett. 1987, 58:1861-1864.
3. Baroni S., de Gironcoli S., Dal Corso A., Giannozzi P. Phonons and related crystal properties from density-functional perturbation theory. Rev. Mod. Phys. 2001, 73:515-562.
4. Bellaiche L., Vanderbilt D. Virtual crystal approximation revisited: application to dielectric and piezoelectric properties of perovskites. Phys. Rev. B 2000, 61:7877-7882.
5. 4. J. Phys. C.: Solid State Phys. 1982, 15:2081-2092.
6. Boffa Ballaran T., Liu J., Dubrovinsky L.S., Caracas R., Crichton W. High-pressure ferroelastic phase transition in aluminosilicate hollandite. Phys. Rev. B 2009, 80:214104.
7. Caracas R. A database of incommensurate phases. J. Appl. Crystallogr. 2002, 35:120-121.
8. 4 spinel from density functional perturbation theory. Phys. Earth Planet. Inter. 2009, 174:113-121.
9. Cohen M.L. Quantum alchemy. Chemistry for the 21st Century 2007, Wiley-VCH. Keinan, I. Schechter (Eds.).
10. Dobrzhinetskaya L.F., Green H.W. Experimental studies of mineralogical assemblages of metasedimentary rocks at Earth's mantle transition zone conditions. J. Metamorphic Geol. 2007, 25:83-96.
11. Downs R.T., Hazen R.M., Finger L.W. Crystal chemistry of lead aluminosilicate hollandite: a new high-pressure synthetic phase with octahedral Si. Am. Mineral. 1995, 80:937-940.
12. Farley J.M., Saunders G.A., Chung D.Y. Elastic properties of scheelite structure molybdats and tungstates. J. Phys. C.: Solid State Phys. 1975, 8:780-786.
13. 8 hollandite at high pressure. Am. Mineral. 2006, 91:327-332.
14. x as a function of composition. Phys. Rev. B 2005, 72:224512.
15. Gonze X., Allan D.C., Teter M.P. Dielectric tensor, effective charges and phonon in a-quartz by variational density-functional perturbation theory. Phys. Rev. Lett. 1992, 68:3603-3606.
16. Gonze X. First-principle responses of solids to atomic displacements and homogeneous electric fields: implementation of a conjugate-gradient algorithm. Phys. Rev. B 1997, 55:10337-10354.
17. Gonze X., Lee C. Dynamical matrices, born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory. Phys. Rev. B 1997, 55:10355-10368.
18. Gonze X., Beuken J.M., Caracas R., Detraux F., Fuchs M., Rignanese G.M., Sindic L., Verstraete M., Zerah G., Jollet F., Torrent M., Roy A., MIkami M., Ghosez Ph., Raty J.Y., Allan D.C. First-principles computation of material properties: the ABINIT software project. Comput. Mater. Sci. 2002, 25:478-492.
19. Gonze X., Rignanese G.M., Verstraete M., Beuken J.M., Pouillon Y., Caracas R., Jollet F., Torrent M., Zerah G., Mikami M., Ghosez P., Veithen M., Olevano V., Reining L., Godby R., Onida G., Hamann D., Allan D.C. A brief introduction to the ABINIT software package. Z. Kristallogr. 2005, 220:558.
20. Gonze X., Rignanese G.-M., Caracas R. First-principles studies of the lattice dynamics of crystals, and related properties. Z. Kristallogr. 2005, 220:458-472.
21. Hamann D., Wu X., Rabe K.M., Vanderbilt D. Metric tensor formulation of strain in density-functional perturbation theory. Phys. Rev. B 2005, 71:035117.
22. 8 as a potential host mineral of potassium in the Earth's lower mantle. Phys. Earth Planet. Inter. 2008, 166:97-104.
23. Hohenberg P., Kohn W. Inhomogenous electron gas. Phys. Rev. 1964, 136:864B-871B.
24. Irifune T., Ringwood A.E., Hibberson W.O. Subduction of continental crust and terrigenous and pelagic sediments: an experimental study. Earth Planet. Sci. Lett. 1994, 126:351-368.
25. Karato S.-I., Jung H., Katayama I., Skemmer P. Geodynamic significance of seismic anisotropy of the upper mantle: new insights from laboratory studies. Annu. Rev. Earth Planet. Sci. 2008, 36:59-95.
26. Kohn W., Sham L.J. Self-consistent equations including exchange and correlation effects. Phys. Rev. 1965, 140:1133A-1138A.
27. Konzett J., Fei Y. Transport and storage of potassium in the Earth's upper mantle and transition zone: an experimental study to 23GPa in simplified and natural bulk compositions. J. Petrol. 2000, 41:583-603.
28. 8 at high pressure-high temperature conditions and thier implications for the petrogenesis of lungunite. Earth Planet. Sci. Lett. 2006, 246:317-325.
29. Mainprice D., Barroul G., Ben Ismail W. The seismic anisotropy of the Earth's mantle: from single crystal to polycrystal. Earth's Deep Interior 2000, 237-264. AGU, Washington, DC. S.-I. Karato, A. Forte, R.C. Liebermann, G. Masters, L. Stixrude (Eds.).
30. Monkhorst H.J., Pack J.D. Special points for Brillouin-zone integrations. Phys. Rev. B 1976, 13:5188-5192.
31. Mookherjee, Steinle-Neumann G. Detecting deeply subducted crust from the elasticity of hollandite. Earth Planet. Sci. Lett. 2009, 288:349-358.
32. 8-hollandite determined by in situ X-ray observations and implications for dyhnamics of subducted continenetal crust material. Phys. Chem. Miner. 2005, 32:627-637.
33. Payne M.C., Teter M.P., Allan D.C., Arias T.A., Joannopoulos J.D. Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients. Rev. Modern Phys. 1992, 64:1045-1097.
34. Schmidt M.W. Experimental constraints on recycling of potassium from subducted oceanic crust. Science 1996, 272:1927-1930.
35. 8 under lower mantle conditions. Geophys. Res. Lett. 2004, 31:L23612. doi:10.1029/2004GL021156.
36. Tutti, F., Dubrovinsky, L.S., Saxena, S.K., Carlson, S., 2001. Stability of KAlSi3O8 hollandite-type structure in the Earth's lower mantle conditions, 28, 2735-2738.
37. Urakawa, S., Kondo, T., Igawa, N., Shimomura, O., Ohno, H., 1994. Synchrotron radiation study on the high-pressure and high-temperature phase relations of KAlSi3O8, 21, 387-391.
38. Wu X.-J., Fujiki Y., Ishigame M., Horiuchi S. Modulation mechanism and disorder structure in hollandite-type crystals. Acta Crystallogr. A 1991, 476:405-413.
39. 8. Phys. Chem. Miner. 1994, 21:12-17.
40. Yong, W., Dachs, E., Withers, A.C., Essene, E.J., 2006. Heat capacity and phase equilibria of hollandite polymorph of KAlSi3O8. Phys. Chem. Miner., doi:10.1007/s00269-006-0063-4.