Unraveling crystalline structure of high-pressure phase of silicon carbonate

Physical Review X

Volumn 4, Issue 1, 2014, Pages

  Zhou, Rulong ^a   Qu, Bingyan ^a   Dai, Jun ^b   Zeng, Xiao Cheng ^b  

^a HEFEI UNIVERSITY OF TECHNOLOGY   (China)

^b UNIVERSITY OF NEBRASKA LINCOLN   (United States)

Author keywords

Materials science

Indexed keywords

CRYSTAL ATOMIC STRUCTURE; ELECTRONIC PROPERTIES; ENTHALPY; MATERIALS SCIENCE; SILICON; SILICON CARBIDE; SILICON OXIDES; SOLID LUBRICANTS; TENSILE STRENGTH; THREE DIMENSIONAL;

BONDING CHARACTERISTICS; CRYSTALLINE STRUCTURE; EXPERIMENTAL CONFIRMATION; HIGH-PRESSURE PHASIS; MECHANICAL AND ELECTRONIC PROPERTIES; NANOELECTRONIC DEVICES; STOICHIOMETRIC RATIO; THREE DIMENSIONAL (3D) STRUCTURES;

CARBON DIOXIDE;

EID: 84900307686     PISSN: None     EISSN: 21603308     Source Type: Journal    
DOI: 10.1103/PhysRevX.4.011030     Document Type: Article

References (39)

1. M. Santoro and F. A. Gorelli, High Pressure Solid State Chemistry of Carbon Dioxide, Chem. Soc. Rev. 35, 918 (2006).
2. 2, Science 263, 356 (1994).
3. V. M. Giordano and F. Datchi, Molecular Carbon Dioxide at High Pressure and High Temperature, Europhys. Lett. 77, 46002 (2007).
4. V. Iota, C. S. Yoo, and H. Cynn, Quartzlike Carbon Dioxide: An Optically Nonlinear Extended Solid at High Pressures and Temperatures, Science 283, 1510 (1999).
5. 2 by Computer Simulation, Science 284, 788 (1999).
6. C. S. Yoo, H. Cynn, F. Gygi, G. Galli, M. Nicol, D. Hausermann, S. Carlson, and C. Mailhiot, Crystal Structure of Carbon Dioxide at High Pressure: "Superhard" Polymeric Carbon Dioxide, Phys. Rev. Lett. 83, 5527 (1999).
7. J. Dong, J. K. Tomfohr, and O. Sankey, Rigid Intertetrahedron Angular Interaction of Nonmolecular Carbon Dioxide Solids, Phys. Rev. B 61, 5967 (2000).
8. 2 Solids by Density-Functional Theory, Phys. Rev. B 62, 14685 (2000).
9. 2-V, Phys. Rev. B 87, 214103 (2013).
10. 2-V, Phys. Rev. Lett. 108, 125701 (2012).
11. 2, Proc. Natl. Acad. Sci. U.S.A. 109, 5176 (2012).
12. V. Iota, C. S. Yoo, J. Klepeis, J. Zsolt, W. Evans, and H. Cynn, Six-fold Coordinated Carbon Dioxide VI, Nat. Mater. 6, 34 (2007).
13. J. Sun, D. D. Klug, R. Mortonak, J. A. Montoya, M. S. Lee, S. Scandolo, and E. Tosatti, High-Pressure Polymeric Phases of Carbon Dioxide, Proc. Natl. Acad. Sci. U.S.A. 106, 6077 (2009).
14. 2: An Analog to SiO2, Phys. Rev. B 82, 012105 (2010).
15. 2 and Their Role in the Earth's Lower Mantle, Earth Planet. Sci. Lett. 273, 38 (2008).
16. M. Santoro, F. A. Gorelli, R. Bini, G. Ruocco, S. Scandolo, and W. A. Crichton, Amorphous Silica-like Carbon Dioxide, Nature (London) 441, 857 (2006).
17. 2, Phys. Rev. Lett. 100, 163002 (2008).
18. F. Liu, S. H. Garofalini, D. King-Smith, and D. Vanderbilt, First-Principles Study of Crystalline Silica, Phys. Rev. B 49, 12528 (1994).
19. 2 Alloys: A Possible Route to Stabilize Carbon-Based Silica-like Solids?, Solid State Commun. 144, 273 (2007).
20. M. Santoro, F. Gorelli, J. Haines, O. Cambon, C. Levelut, and G. Garbarino, Silicon Carbonate Phase Formed from Carbon Dioxide and Silica under Pressure, Proc. Natl. Acad. Sci. U.S.A. 108, 7689 (2011).
21. A. Morales-García, M. Marqués, J. M. Menéndez, D. Santamaría-Pérez, V. G. Baonza, and J. M. Recio, First-Principles Study of Structure and Stability in Si-C-O Based Materials, Theor. Chem. Acc. 132, 1308 (2013).
22. A. R. Oganov and C.W. Glass, Crystal Structure Prediction Using Ab Initio Evolutionary Techniques: Principles and Applications, J. Chem. Phys. 124, 244704 (2006).
23. A. R. Oganov, A. O. Lyakhov, and M. Valle, How Evolutionary Crystal Structure Prediction Worksand Why, Acc. Chem. Res. 44, 227 (2011).
24. Modern Methods of Crystal Structure Prediction, edited by A. R. Oganov (Wiley-VCH, Berlin, 2010).
25. R. L. Zhou and X. C. Zeng, Polymorphic Phases of sp3-Hybridized Carbon under Cold Compression, J. Am. Chem. Soc. 134, 7530 (2012).
26. G. Kresse and J. Furthmüller, Efficient Iterative Schemes for Ab Initio Total-Energy Calculations Using a Plane-Wave Basis Set, Phys. Rev. B 54, 11 169 (1996).
27. J. P. Perdew and A. Zunger, Self-Interaction Correction to Density-Functional Approximations for Many-Electron Systems, Phys. Rev. B 23, 5048 (1981).
28. 2 at High Pressures, Phys. Rev. B 78, 134106 (2008).
29. J. R. Smyth, R. J. Swope, and A. R. Pawley, H in Rutile-Type Compounds: II. Crystal Chemistry of Al Substitution in H-Bearing Stishovite., Am. Mineral. 80, 454 (1995).
30. S. J. Clark, M. D. Segall, C. J. Pickard, P. J. Hasnip, M. I. J. Probert, K. Refson, and M. C. Payne, First Principles Methods Using CASTEP, Z. Kristallogr. 220, 567 (2005).
31. M. Segall, P. Lindan, M. Probert, C. Pickard, P. Hasnip, S. Clark, and J. Payne, First-Principles Simulation: Ideas, Illustrations and the CASTEP Code, J. Phys. Condens. Matter 14, 2717 (2002).
32. D. Vanderbilt, Soft Self-Consistent Pseudopotentials in a Generalized Eigenvalue Formalism, Phys. Rev. B 41, 7892 (1990).
33. J. Heyd, G. E. Scuseria, and M. Ernzerhof, Hybrid Functionals Based on a Screened Coulomb Potential, J. Chem. Phys. 118, 8207 (2003)
34. J. Heyd, G. E. Scuseria, and M. Ernzerhof, Hybrid Functionals Based on a Screened Coulomb Potential, 124, 219906(E) (2006).
35. J. Heyd and G. E. Scuseria, Efficient Hybrid Density Functional Calculations in Solids: Assessment of the Heyd-Scuseria-Ernzerhof Screened Coulomb Hybrid Functional, J. Chem. Phys. 121, 1187 (2004).
36. F. Gao, J. He, E. Wu, S. Liu, D. Yu, D. Li, S. Zhang, and Y. Tian, Hardness of Covalent Crystals, Phys. Rev. Lett. 91, 015502 (2003).
37. A. Šimunek and J. Vackár, Hardness of Covalent, and Ionic Crystals: First-Principle Calculations, Phys. Rev. Lett. 96, 085501 (2006).
38. X.-Q. Chen, H. Niu, D. Li, and Y. Li, Modeling Hardness of Polycrystalline Materials and Bulk Metallic Glasses, Intermetallics 19, 1275 (2011).
39. See Supplemental Material at http://link.aps.org/ supplemental/10.1103/PhysRevX.4.011030 for crystalline data of the predicted solid structures.