| GENERAL |
|
|
|
|
High-Fidelity Hugoniots of α Phase RDX Solid from High-Quality Force Field with Thermal, Zero-Point Vibration, and Anharmonic Effects |
| SONG Hua-Jie1**, LI Hua1, HUANG Feng-Lei2, ZHANG Shuo-Dao1, HONG Tao1 |
1Beijing Institute of Applied Physics and Computational Mathematics, Beijing 100094
2State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 100081
|
|
| Cite this article: |
|
SONG Hua-Jie, LI Hua, HUANG Feng-Lei et al 2015 Chin. Phys. Lett. 32 080501 |
|
|
|
|
Abstract It is shown that the introduction of thermal effect, zero-point vibration, and phonon anharmonicity to a high quality and first-principle-based force field (atomic potential) results in a significant improvement in predicting the densities for the α phase crystalline hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX), and derivation of its high-fidelity Hugoniot locus and Mie-Grüneisen equation of state covering a very wide range of pressures and temperatures. This work can be used to efficiently and accurately predict the thermophysical properties of solid explosives over the pressures and temperatures to which they are subjected, which is a long-standing issue in the field of energetic materials.
|
|
|
Received: 11 June 2015
Published: 02 September 2015
|
|
| PACS: |
05.70.Ce
|
(Thermodynamic functions and equations of state)
|
| |
34.20.Cf
|
(Interatomic potentials and forces)
|
| |
65.40.-b
|
(Thermal properties of crystalline solids)
|
|
|
|
|
|
[1] Meyers M A 1994 Dynamics Behavior of Materials (New York: John Wiley & Sons Inc.)
[2] Segletes S B 1991 J. Appl. Phys. 70 2489
[3] Menikoff R 2008 Combust. Theory Modell. 12 73
[4] Mader C L 2008 Numerical Modeling of Explosives and Propellants 3rd edn (Florida: CRC Press)
[5] Peiris S M and Piermarini G J 2008 Static Compression of Energetic Materials (New York: Springer)
[6] Fortov V E and Lomonosov I V 2010 Shock Waves 20 53
[7] Yoo C S and Cynn H 1999 J. Chem. Phys. 111 10229
[8] Hooks D E, Hayes D B, Hare D E, Reisman D B, Vandersall K S, Forbesa J W and Hall C A 2006 J. Appl. Phys. 99 124901
[9] Dreger Z A, Patterson J E and Gupta Y M 2008 J. Phys.: Conf. Ser. 121 042012
[10] Nagayama K and Kubota S 2004 Mater. Sci. Forum 465-466 445
[11] Berne B J and Thirumalai D 1986 Annu. Rev. Phys. Chem. 37 401
[12] Rutledge G C, Lacks D J, Martonak R and Binder K 1998 J. Chem. Phys. 108 22
[13] Conroy M W, Budzevich M M, Lin Y, White C T and Oleynik I I 2010 Appl. Phys. Lett. 97 251908
[14] Long Y and Chen J 2014 Philos. Mag. 94 2656
[15] Song H J and Huang F 2011 Europhys. Lett. 95 53001
[16] Song H J and Huang F L 2011 Chin. Phys. Lett. 28 096103
[17] Song H J, Zhang Y G, Li H, Zhou T and Huang F L 2014 RSC Adv. 4 40518
[18] Cowley R A 1968 Rep. Prog. Phys. 31 123
[19] Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
[20] Oganov A R and Dorogokupets P I 2004 J. Phys.: Condens. Matter 16 1351
[21] Agrawal P M, Rice B M, Zheng L and Thompson D L 2006 J. Phys. Chem. B 110 26185
[22] Belyaev A P, Bobolev V K, Korotkov A I, Sulimov A A and Chuiko S V 1973 Transit. Combustion Condesned Syst. Detonation p 182
[23] Gibbs T R and Popolato A 1980 LASL Explosive Property Data (California: California University Press) p 150 |
|
Viewed |
|
|
|
Full text
|
|
|
|
|
Abstract
|
|
|
|
|
