| CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
|
|
|
|
Structural Investigation of Solid Methane at High Pressure |
ZHAO Juan, FENG Wan-Xiang, LIU Zhi-Ming, MA Yan-Ming, HE Zhi, CUI Tian, ZOU Guang-Tian |
| ZHAO Juan, FENG Wan-Xiang, LIU Zhi-Ming, MA Yan-Ming, HE Zhi, CUI Tian, ZOU Guang-Tian |
|
| Cite this article: |
|
ZHAO Juan, FENG Wan-Xiang, LIU Zhi-Ming et al 2010 Chin. Phys. Lett. 27 066101 |
|
|
|
|
Abstract High pressure studies of solid methane are performed using both classical simulated annealing and first-principles methods. A series of simulated annealing and geometry optimization reveal a monoclinic P21/b structure with the unit cell containing four methane molecules. The phonon dispersion curves and vibrational density of states indicate that this structure is stable in the pressure range 10-90 GPa. The electronic band structure and density of states show that this structure has not metalized until 90 GPa.
|
| Keywords:
61.50.Ks
74.62.Fj
74.25.Dw
74.25.Kc
|
|
|
Received: 27 June 2009
Published: 25 May 2010
|
|
| PACS: |
61.50.Ks
|
(Crystallographic aspects of phase transformations; pressure effects)
|
| |
74.62.Fj
|
(Effects of pressure)
|
| |
74.25.Dw
|
(Superconductivity phase diagrams)
|
| |
74.25.Kc
|
(Phonons)
|
|
|
|
|
|
[1] Buie M et al 1989 Bull. Am. Astron. Soc. 21 985
[2] Cruikshank D, Brown R H, Tokunaga A T, Smith R G and Piscitelli J R 1988 Icarus 74 413
[3] Ashcroft N W 2004 Phys. Rev. Lett. 92 187002
[4] Press W 1972 J. Chem. Phys. 56 2597
[5] Gregoryanz E, Clouter M J, Rich N H and Goulding R 1998 Physica B 58 2497
[6] James H M and Keenan T A 1959 J. Chem. Phys. 31 12
[7] Neumann M A, Press W, Noldeke C, Asmussen B, Prager M and Ibberson R M 2003 J. Chem. Phys. 119 1586
[8] Hirai H, Konagai K, Kawamura T, Yamamoto Y and Yagi T 2008 Chem. Phys. Lett. 454 212
[9] http://accelrys.com/products/materials-studio/modules/ forcite.html
[10] Segall M, Lindan P, Probert M, Pickard C, Hasnip P, Clark S and Payne M 2002 J. Phys.: Condens. Matter 14 2717
[11] Fischer T H and Almlof J 1992 J. Phys. Chem. 96 9768
[12] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[13] Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
[14] Parlinski K 2006 computer code PHONON http://wolf.ifj.edu.pl/phonon
[15] Feng J, Grochala W, Jaroñ T, Hoffmann R, Bergara A and Ashcroft N W 2006 Phys. Rev. Lett. 96 017006
[16] Tse J S, Yao Y and Tanaka K 2007 Phys. Rev. Lett. 98 117004
|
|
Viewed |
|
|
|
Full text
|
|
|
|
|
Abstract
|
|
|
|
|
