Structural, electronic and optical properties of well-known primary explosive: Mercury fulminate

Journal of Chemical Physics

Volumn 143, Issue 20, 2015, Pages

  Yedukondalu, N ^a   Vaitheeswaran, G ^a  

^a UNIVERSITY OF HYDERABAD   (India)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; COMPRESSIBILITY; ELASTIC MODULI; ELECTRONIC STRUCTURE; EXPLOSIVES; MERCURY (METAL); SILVER; STRUCTURAL PROPERTIES; VAN DER WAALS FORCES;

ELECTRON CHARGE DENSITY; ELECTRONIC AND OPTICAL PROPERTIES; ELECTRONIC STRUCTURE AND OPTICAL PROPERTIES; FULL POTENTIAL LINEARIZED AUGMENTED PLANE WAVE METHOD; PARTIAL DENSITY OF STATE; SPIN ORBIT INTERACTIONS; STRUCTURAL AND MECHANICAL PROPERTIES; VAN DER WAALS INTERACTIONS;

OPTICAL PROPERTIES;

EID: 84948691244     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4935965     Document Type: Article

References (64)

1. P. M. Dickson and J. E. Field, Proc. R. Soc. A 441, 359 (1993). 10.1098/rspa.1993.0066
2. Z. Iqbal and A. D. Yoffe, Proc. R. Soc. A 302, 35 (1967). 10.1098/rspa.1967.0225
3. W. Beck and T. M. Klapötke, J. Mol. Struct.: THEOCHEM 848, 94 (2008). 10.1016/j.theochem.2007.09.013
4. K. Kurzer, J. Chem. Educ. 77, 851 (2000). 10.1021/ed077p851
5. A. Nobel, J. Soc. Arts. 23, 611 (1875).
6. M. Berthelot and P. Vielle, Comptes rendus, 90, 946 (1880).
7. F. D. Miles, A History of Research in the Nobel Division of I.C.I (Nobel Division, ICI, Birmingham, 1955).
8. P. H. Collins and K. J. Holloway, Propellants, Explos., Pyrotech. 3, 159 (1978). 10.1002/prep.19780030603
9. M. Meyer, J. Kohler, and A. Honburg, Explosives, 5th ed. (Wiley, Germany, 2002).
10. H. Wieland, Ber. Dtsch. Chem. Ges. 40, 418 (1907). 10.1002/cber.19070400170
11. H. Wieland, Ber. Dtsch. Chem. Ges. 43, 3362 (1910). 10.1002/cber.191004303106
12. H. Wöhler, Ber. Dtsch. Chem. Ges. 43, 754 (1910). 10.1002/cber.191004301127
13. F. D. Miles, J. Chem. Soc. 2532 (1931). 10.1039/jr9310002532
14. A. Suzuki, J. Ind. Explos. Soc., Jpn. 14, 142 (1953).
15. International Center for Diffraction Data, 12 campus Boulevard, Newton Square, PA, 109073-3273 USA, Powder diffraction File Mercury Fulminate, 00-002-0287.
16. M. E. Brown and G. M. Swallowe, Thermochim. Acta 49, 333 (1981). 10.1016/0040-6031(81)80185-2
17. W. Beck, J. Evers, M. Göbel, G. Oehlinger, and T. M. Klapötke, Z. Anorg. Allg. Chem. 633, 1417 (2007). 10.1002/zaac.200700176
18. L. Türker and S. Erkoc, J. Mol. Struct.: THEOCHEM 712, 139 (2004). 10.1016/j.theochem.2004.08.048
19. G. Kresse and D. Joubert, Phys. Rev. B 54, 11169 (1996). 10.1103/PhysRevB.54.11169
20. J. P. Perdew, S. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
21. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976). 10.1103/PhysRevB.13.5188
22. M. Dion, H. Rydberg, E. Schroder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004). 10.1103/PhysRevLett.92.246401
23. J. Klimes, D. R. Bowler, and A. Michaelides, Phys. Rev. B 83, 195131 (2011). 10.1103/PhysRevB.83.195131
24. J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981). 10.1103/PhysRevB.23.5048
25. F. Shimojo, Z. Wu, R. K. Kalia, and P. Vashishta, J. Chem. Phys. 132, 094106 (2010). 10.1063/1.3336452
26. E. F. C. Byrd and B. M. Rice, J. Phys. Chem. C 111, 2787 (2007). 10.1021/jp0617930
27. F. Tran and P. Blaha, Phys. Rev. Lett. 102, 226401 (2009). 10.1103/PhysRevLett.102.226401
28. D. J. Singh, Phys. Rev. B 82, 205102 (2010). 10.1103/PhysRevB.82.205102
29. J. A. Camargo-Martńez and R. Baquero, Phys. Rev. B 86, 195106 (2012). 10.1103/PhysRevB.86.195106
30. H. Dixit, R. Saniz, S. Cottenier, D. Lamoen, and B. Partoens, J. Phys.: Condens. Matter 24, 205503 (2012). 10.1088/0953-8984/24/20/205503
31. H. Jiang, J. Chem. Phys. 138, 134115 (2013). 10.1063/1.4798706
32. P. Blaha, K. Schwarz, G. K. H. Madsen, D. Kvasnicka, and J. Luitz, WIEN2K, An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties (Technische Universitat, Wien, Austria, 2001), ISBN: 3-9501031-1-1-2.
33. U. Z. Muller, Z. Anorg. Allg. Chem. 399, 183 (1973). 10.1002/zaac.19733990207
34. B.-T. Wang, P. Souvatzis, O. Eriksson, and P. Zhang, J. Chem. Phys. 142, 174702 (2015). 10.1063/1.4919683
35. I. R. Shein and A. L. Ivanovskii, J. Supercond. Novel Magn. 26, 1 (2013). 10.1007/s10948-012-1776-x
36. V. Kanchana, G. Vaitheeswaran, A. Svane, and A. Delin, J. Phys.: Condens. Matter 18, 9615 (2006). 10.1088/0953-8984/18/42/008
37. E. A. Albanesi, C. M. I. Okoye, and A. G. Petukhov, Phys. Rev. B 61, 16589 (2000). 10.1103/PhysRevB.61.16589
38. A. C. Landerville, M. W. Conroy, M. M. Budzevich, Y. Lin, C. T. White, and I. I. Oleynik, Appl. Phys. Lett. 97, 251908 (2010). 10.1063/1.3526754
39. S. Appalakondaiah, G. Vaitheeswaran, and S. Lebégue, J. Phys. Chem. A 119, 6574 (2015). 10.1021/acs.jpca.5b04233
40. D. C. Sorescu and B. M. Rice, J. Phys. Chem. C 114, 6734 (2010). 10.1021/jp100379a
41. D. C. Sorescu, E. F. C. Byrd, B. M. Rice, and K. D. Jordan, J. Chem. Theory Comput. 10, 4982 (2014). 10.1021/ct5005615
42. E. Menéndez-Proupin, P. Palacios, P. Wahnón, and J. C. Conesa, Phys. Rev. B 90, 045207 (2014). 10.1103/PhysRevB.90.045207
43. Y. Wang, T. Gould, J. F. Dobson, H. Zhang, H. Yang, X. Yao, and H. Zhao, Phys. Chem. Chem. Phys. 16, 1424 (2014). 10.1039/C3CP54479F
44. G. Graziano, J. KlimeS, F. Fernandez-Alonso, and A. Michaelides, J. Phys.: Condens. Matter 24, 424216 (2012). 10.1088/0953-8984/24/42/424216
45. W. Zhu and H. Xiao, J. Solid State Chem. 180, 3521 (2007). 10.1016/j.jssc.2007.10.016
46. F. D. Murnaghan, Proc. Natl. Acad. Sci. U. S. A. 30, 244 (1944). 10.1073/pnas.30.9.244
47. N. Yedukondalu and G. Vaitheeswaran, J. Chem. Phys. 140, 224705 (2014). 10.1063/1.4882055
48. D. Hou, F. Zhang, C. Ji, T. Hannon, H. Zhu, J. Wu, V. I. Levitas, and Y. Ma, J. Appl. Phys. 110, 023524 (2011). 10.1063/1.3610501
49. D. I. A. Millar, Energetic Materials at Extreme Conditions, Springer Theses (Springer-Verlag, Berlin, Heideberg, 2012).
50. C. E. Weir, S. Block, and G. J. Piermarini, J. Chem. Phys. 53, 4265 (1970). 10.1063/1.1673932
51. H. Ding and B. Xu, J. Chem. Phys. 137, 224509 (2012). 10.1063/1.4770293
52. J. M. Winey and Y. M. Gupta, J. Appl. Phys. 90, 1669 (2001). 10.1063/1.1385352
53. J. J. Haycraft, J. Chem. Phys. 131, 214501 (2009). 10.1063/1.3244981
54. J. J. Haycraft, L. L. Stevens, and C. J. Eckhardt, J. Chem. Phys. 124, 024712 (2006). 10.1063/1.2141958
55. M. Born and K. Huang, Dynamical Theory of Crystal Lattices (Oxford University Press, Oxford, UK, 1998).
56. P. Ravindran, L. Fast, P. A. Korzhavyi, B. Johansson, J. Wills, and O. Eriksson, J. Appl. Phys. 84, 4891 (1998). 10.1063/1.368733
57. K. Ramesh Babu and G. Vaitheeswaran, J. Solid State Sci. 23, 17 (2013). 10.1016/j.solidstatesciences.2013.05.017
58. Z. Iqbal, Structure and Bonding (Springer, 1972), Vol. 10, p. 25.
59. R. J. Colton and J. W. Rabalais, J. Chem. Phys. 64, 3481 (1976). 10.1063/1.432604
60. A. Manchon, H. C. Koo, J. Nitta, S. M. Frolov, and R. A. Duine, Nat. Matter 14, 871 (2015). 10.1038/nmat4360
61. J. C. Barrick, D. Canfield, and B. C. Giessen, Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. 35, 464 (1979). 10.1107/S0567740879003812
62. R. Ahuja, O. Eriksson, B. Johansson, S. Auluk, and J. M. Wills, Phys. Rev. B 54, 10419 (1996). 10.1103/PhysRevB.54.10419
63. R. A. Isbell and M. Q. Brewster, Propellants, Explos., Pyrotech. 23, 218 (1998). 10.1002/(SICI)1521-4087(199808)23:4<218::AID-PREP218>3.0.CO;2-A
64. See supplementary material at http://dx.doi.org/10.1063/1.4935965 E-JCPSA6-143-029544 for optical properties of SF including SO coupling.