Characterization of the high-pressure structural transition and thermodynamic properties in sodium chloride: A computational investigation on the basis of the density functional theory

Journal of Physical Chemistry B

Volumn 112, Issue 44, 2008, Pages 13898-13905

  Lu, Cheng ^a   Kuang, Xiao Yu ^a,b   Zhu, Qin Sheng ^c  

^a SICHUAN UNIVERSITY   (China)

^b INTERNATIONAL CENTRE FOR MATERIALS PHYSICS   (China)

^c UNIVERSITY OF ELECTRONIC SCIENCE AND TECHNOLOGY OF CHINA   (China)

Author keywords

[No Author keywords available]

Indexed keywords

CESIUM; CESIUM COMPOUNDS; ELASTIC CONSTANTS; ELASTIC MODULI; EQUATIONS OF STATE; ISOMERS; PHASE TRANSITIONS; POISSON RATIO; SODIUM; SODIUM ALLOYS; SODIUM CHLORIDE; THERMODYNAMIC PROPERTIES; THERMODYNAMICS;

CALCULATED VALUES; CESIUM CHLORIDES; COMPUTATIONAL INVESTIGATIONS; CORRELATION FUNCTIONAL; DEBYE MODELS; EXPERIMENTAL CONFIRMATIONS; FIRST-PRINCIPLES CALCULATIONS; GENERALIZED GRADIENT APPROXIMATIONS; MURNAGHAN EQUATION OF STATES; POISSON'S RATIOS; PRESSURE DERIVATIVES; RIGIDITY MODULUS; ROCK SALTS; SHEAR MODULUS; SOUND VELOCITIES; STRUCTURAL PHASE TRANSITIONS; STRUCTURAL TRANSITIONS; THEORETICAL CALCULATIONS; TRANSITION PRESSURES; YOUNG'S MODULUS;

DENSITY FUNCTIONAL THEORY;

EID: 56349128907     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp805945v     Document Type: Article

References (53)

1. Lee, Y.; Hriljac, J. A.; Vogt, T.; Parise, J. B.; Edmondson, M. J.; Anderson, P. A.; Corbin, D. R.; Nagai, T. J. Am. Chem Soc. 2001, 123, 8418.
2. Wenger, O. S.; Salley, G. M.; Guldel, H. U. J. Phys. Chem. B 2002, 106, 10082.
3. Lapeña, A. M.; Wu, J. J.; Gross, A. F.; Tolbert, S. H. J. Phys. Chem. B 2002, 106, 11720.
4. Imai, M.; Kikegawa, T. Chem. Mater. 2003, 15, 2543.
5. Dreger, Z. A.; Gupta, Y. M.; Yoo, C. S.; Cynn, H. J. Phys. Chem. 5 2005, 109, 22581.
6. Davydov, V. A.; Rakhmanina, A. V.; Rols, S.; Agafonov, V.; Pulikkathara, M. X.; Vander Wal, R. L.; Khabashesku, V. N. J. Phys. Chem C 2007, 111, 12918.
7. Zhu, J. L.; Jin, C. Q.; Cao, W. W.; Wang, X. H. Appl. Phys. Lett. 2008, 92, 242901.
8. Nishiyama, N.; Katsura, T.; Funakoshi, K.; Kubo, A.; Kubo, T.; Tange, Y.; Sueda, Y.; Yokoshi, S. Phys. Rev. B 2003, 68, 134109.
9. Bassett, W. A.; Takahashi, T.; Mao, H. K.; Weaver, J. S. J. Appl. Phys. 1968, 39, 319.
10. Galamba, N.; Costa Cabrai, B. J. J. Chem. Phys. 2007, 126, 124502.
11. Ono, S.; Brodholt, J. P.; Alfè, D.; Alfedsson, M.; Price, G. D. J. Appl. Phys. 2008, 103, 023510.
12. Bukowinski, M. S. T.; Aidum, J. J. Geophys. Res. 1985, 90, 1794.
13. Shanker, J.; Kushwah, S. S.; Kumar, P. Physica B 1997, 239, 337.
14. Sato-Sorensen, Y. J. Geophys. Res. 1983, 88, 3543.
15. Piermarini, G. J.; Block, S. Rev. Sci. Instrum. 1975, 46, 973.
16. Li, X.; Jeanloz, R. Phys. Rev. B 1987, 36, 474.
17. Zhang, S.; Chen, N. X. Modell. Simul. Mater. Sci. Eng. 2003, 11, 331.
18. Sims, C. S.; Allan, N. L.; Barron, T. H. K. Phys. Rev. B 1999, 60, 2968.
19. Aprà, E.; Causà, M.; Prencipe, M.; Dovesi, R.; Saunders, V. R. J. Phys.: Condens. Matter 1993, 5, 2969.
20. Clark, S. J.; Segall, M. D.; Pickard, C. J.; Hasnip, P. J.; Probert, M. J.; Refson, K.; Payne, M. C. Z. Kristallogr. 2005, 220, 567.
21. Segall, M. D.; Lindan, P. J. D.; Probert, M. J.; Pickard, C. J.; Hasnip, P. J.; Clark, S. J.; Payne, M. C. J. Phys.: Condens. Matter2002, 14, 2717.
22. Sun, J.; Wang, H. T.; He, J. L.; Tian, Y. J. Phys. Rev. B 2005, 71, 125132.
23. Hu, C. H.; Wang, Y. M.; Chen, D. M.; Xu, D. S.; Yang, K. Phys. Rev. B 2007, 76, 144104.
24. Stojić, N.; Corso, A. D.; Zhou, B.; Baroni, S. Phys. Rev. B 2008, 77, 195116.
25. Lippens, P. E.; Chadwick, A. V.; Weibel, A.; Bouchet, R.; Knauth, P. J. Phys. Chem. C 2008, 112, 43.
26. Luo, X. G.; Zhou, X. F.; Liu, Z. Y.; He, J. L.; Xu, B.; Yu, D. L.; Wang, H. T.; Tian, Y. J. J. Phys. Chem. C 2008, 112, 9516.
27. Fan, C. Z.; Wang, Q.; Li, L. X.; Zhang, S. H.; Zhu, Y.; Zhang, X. Y.; Ma, M. Z.; Liu, R. P.; Wang, W. K. Appl. Phys. Lett. 2008, 92, 101917.
28. Blanco, M. A.; Francisco, E.; Luaña, V. Comput. Phys. Commun. 2004, 158, 57.
29. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865.
30. Poirier, J. P. Introduction to the Physics of the Earth's Interior; Cambridge University Press: Cambridge, UK, 2000.
31. Birch, F. J. Geophys. Res. 1978, 83, 1257.
32. Zhang, S.; Chen, N. X. Phys. Rev. B 2002, 66, 064106.
33. Heinz, D. L.; Jeanloz, R. Phys. Rev. B 1984, 30, 6045.
34. Nye, J. F. Physical Properties of Crystals; Clarendon Press: Oxford, 1985.
35. Karki, B. B.; Ackland, G. J.; Crain, J. J. Phys.: Condens. Matter 1997, 9, 8579.
36. Wang, J. H.; Li, J.; Yip, S.; Phillpot, S.; Wolf, D. Phys. Rev. B 1995, 52, 12627.
37. Wu, J. Z.; Zhao, E. J.; Xiang, H. P.; Hao, X. F.; Liu, X. J.; Meng, J. Phys. Rev. B 2007, 76, 054115.
38. Chung, D. H.; Buessem, W. R. J. Appl. Phys. 1967, 38, 2010.
39. Hardy, J. R.; Karo, A. M. The Lattice Dynamics and Statics of AlKali Halides Crystals; Plenum Press: New York, 1975.
40. Rao, B. S.; Sanyal, S. P. Phys. Rev. B 1990, 42, 1810.
41. Francisco, E.; Recio, J. M.; Blanco, M. A.; Martín Pendas, A.; Costales, A. J. Phys. Chem A 1998, 102, 1595.
42. Anderson, O. L. J. Phys. Chem. Solids 1963, 24, 909.
43. Ono, S.; Kikegawa, T.; Ohishi, Y. Solid State Commun. 2006, 137, 517.
44. Archer, D. G.; Carter, R. W. J. Phys. Chem. B 2000, 104, 8563.
45. Wenger, O. S.; Salley, G. M.; Gudel, H. U. J. Phys. Chem. B 2002, 106, 10082.
46. Bondarenko, G. V.; Gorbaty, Y. E.; Okhulkov, A. V.; Kalinichev, A. G. J. Phys. Chem. A 2006, 110, 4042.
47. Sata, N.; Shen, G.; Rivers, M. L.; Sutton, S. R. Phys. Rev. B 2002, 65, 104114.
48. Hofmeister, A. M. Phys. Rev. B 1997, 56, 5835.
49. Zhan, C. G.; Dixon, D. A. J. Phys. Chem A 2004, 108, 2020.
50. Jose, R.; Zhanpeisov, N. U.; Fukumura, H.; Baba, Y.; Ishikawa, M. J. Am Chem. Soc. 2006, 128, 629.
51. Zhao, M.; Xia, Y.; Liu, X.; Tan, Z.; Huang, B.; Song, C.; Mei, L. J. Phys. Chem. B 2006, 110, 8764.
52. Xu, X. G.; Li, C.; Li, J. X.; Kolb, U.; Wu, F.; Chen, G. J. Phys. Chem. B 2003, 107, 11648.
53. Yang, Y.; Geng, H.; Yin, S.; Shuai, Z.; Peng, J. J. Phys. Chem. B 2006, 110, 3180.