Ab initio study of shock compressed oxygen

Journal of Chemical Physics

Volumn 132, Issue 15, 2010, Pages

  Wang, Cong ^a   Zhang, Ping ^a,b  

^a INSTITUTE OF APPLIED PHYSICS AND COMPUTATIONAL MATHEMATICS   (China)

^b PEKING UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO STUDY; COMPRESSED OXYGEN; ELECTRON SPIN POLARIZATION; EQUATION OF STATE; EXPERIMENTAL DATA; INCREASE IN PRESSURE; LOW PRESSURES; MOLECULAR DISSOCIATION; NONMETAL-METAL TRANSITION; PRINCIPAL HUGONIOT; QUANTUM MOLECULAR DYNAMICS;

COMPUTER SIMULATION; ELECTRONIC STRUCTURE; EQUATIONS OF STATE; MOLECULAR DYNAMICS; NONMETALS; OPTICAL PROPERTIES; SPIN DYNAMICS;

MOLECULAR OXYGEN;

OXYGEN;

ARTICLE; CHEMISTRY; MOLECULAR DYNAMICS; PRESSURE; QUANTUM THEORY;

MOLECULAR DYNAMICS SIMULATION; OXYGEN; PRESSURE; QUANTUM THEORY;

EID: 77951680138     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3402497     Document Type: Article

References (37)

1. R. J. Hemley, Annu. Rev. Phys. Chem. ARPLAP 0066-426X 51, 763 (2000). 10.1146/annurev.physchem.51.1.763
2. W. J. Nellis, A. C. Mitchell, M. van Thiel, G. J. Devine, and R. J. Trainor, J. Chem. Phys. JCPSA6 0021-9606 79, 1480 (1983). 10.1063/1.445938
3. M. D. Knudson, D. L. Hanson, J. E. Bailey, C. A. Hall, J. R. Asay, and C. Deeney, Phys. Rev. B PRBMDO 0163-1829 69, 144209 (2004). 10.1103/PhysRevB.69. 144209
4. W. J. Nellis and A. C. Mitchell, J. Chem. Phys. JCPSA6 0021-9606 73, 6137 (1980). 10.1063/1.440105
5. D. C. Hamilton, W. J. Nellis, A. C. Mitchell, F. H. Ree, and M. van Thiel, J. Chem. Phys. JCPSA6 0021-9606 88, 5042 (1988). 10.1063/1.454657
6. M. Bastea, C. Mitchell, and W. J. Nellis, Phys. Rev. Lett. PRLTAO 0031-9007 86, 3108 (2001). 10.1103/PhysRevLett.86.3108 (Pubitemid 32317873)
7. P. P. Edwards and F. Hensel, ChemPhysChem CPCHFT 1439-4235 3, 53 (2002). 10.1002/1439-7641(20020118)3:1<53::AID-CPHC53>3.0.CO;2-2
8. C. Mailhiot, L. H. Yang, and A. K. McMahan, Phys. Rev. B PRBMDO 0163-1829 46, 14419 (1992). 10.1103/PhysRevB.46.14419
9. A. F. Goncharov, E. Gregoryanz, H. k. Mao, Z. X. Liu, and R. J. Hemley, Phys. Rev. Lett. PRLTAO 0031-9007 85, 1262 (2000). 10.1103/PhysRevLett.85.1262
10. A. S. Balchan and H. S. Drickamer, J. Chem. Phys. JCPSA6 0021-9606 34, 1948 (1961). 10.1063/1.1731798
11. R. Reichlin, K. M. Andrew, R. Marvin, and M. Sue, Phys. Rev. B PRBMDO 0163-1829 49, 3725 (1994). 10.1103/PhysRevB.49.3725
12. B. Militzer, F. Gygi, and G. Galli, Phys. Rev. Lett. PRLTAO 0031-9007 91, 265503 (2003). 10.1103/PhysRevLett.91.265503
13. J. D. Kress, S. Mazevet, L. A. Collins, and W. W. Wood, Phys. Rev. B PRBMDO 0163-1829 63, 024203 (2000). 10.1103/PhysRevB.63.024203
14. B. Militzer, Phys. Rev. B PRBMDO 0163-1829 79, 155105 (2009). 10.1103/PhysRevB.79.155105
15. M. Ross and F. H. Ree, J. Chem. Phys. JCPSA6 0021-9606 73, 6146 (1980). 10.1063/1.440106
16. Q. F. Chen, L. C. Cai, Y. Zhang, and Y. J. Gu, J. Chem. Phys. JCPSA6 0021-9606 128, 104512 (2008). 10.1063/1.2837480 (Pubitemid 351410385)
17. T. R. Mattsson and M. P. Desjarlais, Phys. Rev. Lett. PRLTAO 0031-9007 97, 017801 (2006). 10.1103/PhysRevLett.97.017801 (Pubitemid 44024531)
18. A. Kietzmann, B. Holst, R. Redmer, M. P. Desjarlais, and T. R. Mattsson, Phys. Rev. Lett. PRLTAO 0031-9007 98, 190602 (2007). 10.1103/PhysRevLett.98. 190602 (Pubitemid 47139488)
19. G. Kresse and J. Hafner, Phys. Rev. B PRBMDO 0163-1829 47, 558 (1993). 10.1103/PhysRevB.47.558
20. G. Kresse and J. Furthmüller, Phys. Rev. B PRBMDO 0163-1829 54, 11169 (1996). 10.1103/PhysRevB.54.11169
21. T. Lenosky, S. Bickham, J. Kress, and L. Collins, Phys. Rev. B PRBMDO 0163-1829 61, 1 (2000). 10.1103/PhysRevB.61.1
22. S. Bagnier, P. Blottiau, and J. Clerouin, Phys. Rev. E PLEEE8 1063-651X 63, 015301 (R) (2000). 10.1103/PhysRevE.63.015301
23. P. E. Blöchl, Phys. Rev. B PRBMDO 0163-1829 50, 17953 (1994). 10.1103/PhysRevB.50.17953
24. G. Kresse and D. Joubert, Phys. Rev. B PRBMDO 0163-1829 59, 1758 (1999). 10.1103/PhysRevB.59.1758
25. J. P. Perdew, Electronic Structure of Solids (Akademie Verlag, Berlin, 1991).
26. U. von Barth and L. Hedin, J. Phys. C JPSOAW 0022-3719 5, 1629 (1972). 10.1088/0022-3719/5/13/012
27. M. M. Pant and A. K. Rajagopal, Solid State Commun. SSCOA4 0038-1098 10, 1157 (1972). 10.1016/0038-1098(72)90934-9
28. H. J. Monkhorst and J. D. Pack, Phys. Rev. B PRBMDO 0163-1829 13, 5188 (1976). 10.1103/PhysRevB.13.5188
29. K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure. IV. Constants of Diamotic Molecules (Van Nostrand Reinhold, New York, 1979).
30. Y. Zeldovich and Y. Raizer, Physics of Shock Wave and High Temperature Hydrodynamic Phenomena (Academic, New York, 1966).
31. B. Holst, R. Redmer, and M. P. Desjarlais, Phys. Rev. B PRBMDO 0163-1829 77, 184201 (2008). 10.1103/PhysRevB.77.184201
32. S. Desgreniers, Y. K. Vohra, and A. L. Ruoff, J. Phys. Chem. JPCHAX 0022-3654 94, 1117 (1990). 10.1021/j100366a020
33. G. Weck, P. Loubeyre, and R. LeToullec, Phys. Rev. Lett. PRLTAO 0031-9007 88, 035504 (2002). 10.1103/PhysRevLett.88.035504
34. K. Sugimori, T. Oda, H. Nagao, I. Hamada, S. Kagayama, M. Geshi, H. Nagara, K. Kusakabe, and N. Suzuki, J. Phys.: Condens. Matter JCOMEL 0953-8984 19, 365211 (2007). 10.1088/0953-8984/19/36/365211 (Pubitemid 47413413)
35. M. Bastea, Phys. Rev. Lett. PRLTAO 0031-9007 92, 129601 (2004). 10.1103/PhysRevLett.92.129601
36. R. Chau, A. C. Mitchell, R. W. Minich, and W. J. Nellis, Phys. Rev. Lett. PRLTAO 0031-9007 92, 129602 (2004). 10.1103/PhysRevLett.92.129602
37. P. M. Celliers, G. W. Collins, L. B. Da Silva, D. M. Gold, R. Cauble, R. J. Wallace, M. E. Foord, and B. A. Hammel, Phys. Rev. Lett. PRLTAO 0031-9007 84, 5564 (2000). 10.1103/PhysRevLett.84.5564