High-pressure polymeric phases of carbon dioxide

Proceedings of the National Academy of Sciences of the United States of America

Volumn 106, Issue 15, 2009, Pages 6077-6081

  Sun, Jian ^a,b   Klug, Dennis D ^a   Martoňák, Roman ^c,d   Montoya, Javier Antonio ^d,e,f   Lee, Mal Soon ^f   Scandolo, Sandro ^f,g   Tosatti, Erio ^d,f,g  

^a NATIONAL RESEARCH COUNCIL CANADA   (Canada)

^b RUHR UNIVERSITY BOCHUM   (Germany)

^c Physics and Informatics   (Slovakia)

^d SISSA   (Italy)

^e GEOPHYSICAL LABORATORY   (United States)

^f ABDUS SALAM INTERNATIONAL CENTRE FOR THEORETICAL PHYSICS   (Italy)

^g DEMOCRITOS NATIONAL SIMULATION CENTER   (Italy)

Author keywords

Density functional theory; First principles molecular dynamics; Metadynamics; Phase transition; Solid CO 2

Indexed keywords

CARBON DIOXIDE; SILICON DIOXIDE;

ARTICLE; CALCULATION; CHEMICAL STRUCTURE; CRYSTAL; LOW TEMPERATURE; MOLECULAR DYNAMICS; POLYMERIZATION; PREDICTION; PRESSURE; PRIORITY JOURNAL; RAMAN SPECTROMETRY; SIMULATION; X RAY DIFFRACTION;

LOTA;

EID: 65949099498     PISSN: 00278424     EISSN: 10916490     Source Type: Journal    
DOI: 10.1073/pnas.0812624106     Document Type: Article

References (33)

1. Iota V, et al. (2007) Six-fold coordinated carbon dioxide VI. Nature Mat 6:34-38.
2. Santoro M, et al. (2006) Amorphous silica-like carbon dioxide. Nature 441: 857- 860.
3. Kume T, Ohya Y, Nagata M, Sasaki S, Shimizu H (2007) A transformation of carbon dioxide to nonmolecular solid at room temperature and high pressure. J Appl Phys 102:53501-53505.
4. Gorelli FA, Giordano VM, Salvi PR, Bini R (2004) Linear carbon dioxide in the high-pressure high-temperature crystalline phase IV. Phys Rev Lett 93:205503.
5. Tschauner O, Mao H-K, Hemley RJ (2001) New transformations of CO2 at high pressures and temperatures. Phys Rev Lett 87:75701.
6. Iota V, Yoo CS (2001) Carbon dioxide at high pressure and temperature. Phys Stat Sol 223:427-433.
7. Yoo CS, et al. (1999) Crystal structure of carbon dioxide at high pressure: ''Superhard'' polymeric carbon dioxide. Phys Rev Lett 83:5527.
8. Iota V, Yoo CS, Cynn H (1999) Quartzlike carbon dioxide: An optically nonlinear extended solid at high pressures and temperatures. Science 283:1510-1513.
9. Bonev SA, Gygi F, Ogitsu T, Galli G (2003) High-pressure molecular phases of solid carbon dioxide. Phys Rev Lett 91:65501.
10. Santoro M, Lin Jf, Mao H-K, Hemley RJ (2004) In situ high P-T Raman spectroscopy and laser heating of carbon dioxide. J Chem Phys 121:2780-2787.
11. Holm B, Ahuja R, Belonoshko A, Johansson B (2000) Theoretical investigation of high pressure phases of carbon dioxide. Phys Rev Lett 85:1258.
12. Serra S, Cavazzoni C, Chiarotti GL, Scandolo S, Tosatti E (1999) Pressure-induced solid carbonates from molecular CO2 by computer simulation. Science 284:788-790.
13. Santoro M, Gorelli FA (2006) High pressure solid state chemistry of carbon dioxide. Chem Soc Rev 35:918-931.
14. Giordano VM, Datchi F (2007) Reverse roughening transition in carbon dioxide. Phys Rev Lett 99:165701; New insights on the high-pressure phase diagram of molecular CO2. arXiv:cond-mat/0608529v1.
15. Montoya JA, Rousseau R, Santoro M, Gorelli F, Scandolo S (2008) Mixed three- and four-fold carbon coordination in compressed CO2. Phys Rev Lett 100:163002.
16. Marton á k R, Laio A, Parrinello M (2003) Predicting crystal structures: The Parrinello-Rahman method revisited. Phys Rev Lett 90:75503.
17. Laio A, Parrinello M (2002) Escaping free-energy minima. Proc Natl Acad Sci USA 99:12562-12566.
18. Marton á k R, Donadio D, Oganov AR, Parrinello M (2006) Structural transformations in crystalline phases of silica from classical and ab-initio metadynamics. Nature Mat 5:623-626.
19. Oganov AR, Marton ák R, Laio A, Raiteri P, Parrinello M (2005) Anisotropy of Earth's D layer and stacking faults in the MgSiO3 post-perovskite phase. Nature 438:1142-1144.
20. Behler J, Donadio D, Marton á k R, Parrinello M (2008) Metadynamics simulations of the high-pressure phases of silicon employing a high-dimensional neural network potential. Phys Rev Lett 100:185501.
21. Togo A, Oba F, Tanaka I (2008) Transition pathway of CO2 crystals under high pressures. Phys Rev B 77:184101.
22. Olijnyk H, Jephcoat AP (1998) Vibrational studies on CO2 up to 40 GPa by Raman spectroscopy at room temperature. Phys Rev B 57:879.
23. Dong J, et al. (2000) Investigation of hardness in tetrahedrally bonded nonmolecular CO2 solids by density-functional theory. Phys Rev B 62:14685.
24. Kresse G, Hafner J (1993) Ab initio molecular dynamics for liquid metals. Phys Rev B 47:558-561.
25. Kresse G, Furthmü ller J (1996) Efficiency of ab initio total-energy calculations for metals and semiconductors using a plane-wave basis set. Comp Mater Sci 6:15-50.
26. Kresse G, Joubert D (1999) From ultrasoft pseudopotentials to the projector augmented-wave method. Phys Rev B 59:1758.
27. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77:3865.
28. Giannozzi P, et al. (2005) Quantum-ESPRESSO package. Available at www.quantum-espresso.org. Accessed Dec 3, 2008.
29. Yoo CS, et al. (2002) Crystal structure of pseudo-six-fold carbon dioxide phase II at high pressures and temperatures. Phys Rev B 65:104103.
30. Aoki K, Yamawaki H, Sakashita M. (1993) Phase study of solid CO2 to 20 GPa by infrared-absorption spectroscopy. Phys Rev B 48:9231.
31. Le Page Y, Rodgers JR (2005) Quantum software interfaced with crystal-structure databases: Tools, results, and perspectives. J Appl Cryst 38:697-705.
32. Isshiki M, et al. (2004) Stability of magnesite and its high-pressure form in the lowermost mantle. Nature 427:60-63.
33. Oganov AR, Ono S, Ma YM, Glass CW, Garcia A (2008) Novel high-pressure structures of MgCO3, CaCO3, and CO2 and their role in Earth's lower mantle. Earth Planet Sci Lett 273:38-47.