Force-Field Derivation and Atomistic Simulation of HMX/Graphite Interface and Polycrystal Systems
Interface is the key issue to understand the performance of composite materials. In this work, we study the interface between octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine （HMX） and graphite, try to find out its contribution to mixture explosives. The work starts from the force-field derivation....
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| Published in | Communications in theoretical physics Vol. 57; no. 1; pp. 102 - 114 |
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| Main Author | |
| Format | Journal Article |
| Language | English |
| Published |
2012
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| Subjects | |
| Online Access | Get full text |
| ISSN | 0253-6102 |
| DOI | 10.1088/0253-6102/57/1/16 |
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| Abstract | Interface is the key issue to understand the performance of composite materials. In this work, we study the interface between octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine （HMX） and graphite, try to find out its contribution to mixture explosives. The work starts from the force-field derivation. We get ab initio based pair potentials across the interface, and then use them to study the interface structural and mechanical properties. A series of large scale molecular dynamics simulations are performed. The structure evolution, energy variation and elastic/plastic transformation of interface and polycrystal systems are calculated. The desensitizing mechanism of graphite to HMX is discussed. |
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| AbstractList | Interface is the key issue to understand the performance of composite materials. In this work, we study the interface between octahydro- 1, 3, 5, 7-tetranitro- 1, 3, 5, 7-tetrazocine (HMX) and graphite, try to find out its contribution to mixture explosives. The work starts from the force-field derivation. We get ab initio based pair potentials across the interface, and then use them to study the interface structural and mechanical properties. A series of large scale molecular dynamics simulations are performed. The structure evolution, energy variation and elastic/plastic transformation of interface and polycrystal systems are calculated. The desensitizing mechanism of graphite to HMX is discussed. Interface is the key issue to understand the performance of composite materials. In this work, we study the interface between octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine （HMX） and graphite, try to find out its contribution to mixture explosives. The work starts from the force-field derivation. We get ab initio based pair potentials across the interface, and then use them to study the interface structural and mechanical properties. A series of large scale molecular dynamics simulations are performed. The structure evolution, energy variation and elastic/plastic transformation of interface and polycrystal systems are calculated. The desensitizing mechanism of graphite to HMX is discussed. |
| Author | 龙瑶 刘永刚 聂福德 陈军 |
| AuthorAffiliation | Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, P.O. Box 8009, Beijing 100088, China Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang 621900, China |
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| CitedBy_id | crossref_primary_10_1002_smll_202500341 crossref_primary_10_1080_14786435_2014_927598 crossref_primary_10_1007_s00193_012_0394_7 crossref_primary_10_1002_prep_202300265 crossref_primary_10_1007_s00396_012_2705_z crossref_primary_10_1063_1_4890715 crossref_primary_10_1088_0965_0393_21_5_055025 crossref_primary_10_1088_0965_0393_24_7_075013 crossref_primary_10_1016_j_apsusc_2021_149823 crossref_primary_10_1021_acs_jpcc_6b11203 |
| Cites_doi | 10.1063/1.1883627 10.1016/j.jhazmat.2009.10.023 10.1088/0253-6102/54/4/29 10.1080/00268970903313642 10.1088/0253-6102/53/4/35 10.1103/PhysRevLett.61.2879 10.1088/0953-8984/19/19/196216 10.1016/j.jhazmat.2009.01.052 10.1016/S0261-3069(00)00044-3 10.1103/PhysRevB.50.17953 10.1021/jp070918d 10.1063/1.480341 10.1002/pssb.200541456 10.1023/A:1020046817543 10.1063/1.1599273 10.1103/PhysRevA.31.1695 10.1016/j.jpcs.2009.09.016 10.1016/j.actamat.2003.12.037 10.1021/jp075056v 10.1088/0953-8984/22/18/185404 10.1107/S056774087400611X 10.1080/00268978400101201 10.1107/S0365110X63001651 10.1016/j.commatsci.2005.03.015 10.1088/0253-6102/55/6/24 10.1016/S0927-0256(03)00121-6 10.1107/S0108270185007739 10.1088/0953-8984/21/31/315003 10.3327/jnst.41.827 10.1107/S0567740870003941 10.1021/jp984599p 10.1103/PhysRevB.39.5566 10.1088/0253-6102/52/5/28 10.1088/0953-8984/17/12/025 10.1006/jcph.1995.1039 |
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| DocumentTitleAlternate | Force-Field Derivation and Atomistic Simulation of HMX/Graphite Interface and Polycrystal Systems |
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| Notes | 11-2592/O3 Interface is the key issue to understand the performance of composite materials. In this work, we study the interface between octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine （HMX） and graphite, try to find out its contribution to mixture explosives. The work starts from the force-field derivation. We get ab initio based pair potentials across the interface, and then use them to study the interface structural and mechanical properties. A series of large scale molecular dynamics simulations are performed. The structure evolution, energy variation and elastic/plastic transformation of interface and polycrystal systems are calculated. The desensitizing mechanism of graphite to HMX is discussed. graphite-coated HMX, interracial potentials, tensile test, polycrystal ObjectType-Article-2 SourceType-Scholarly Journals-1 ObjectType-Feature-1 content type line 23 |
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| References | 22 23 Mansfield Merriman (34) 2001 24 26 27 Yu-Chen Huang (28) 2005 Accelrys Inc (33) 1999 Y. Long (29) 2005; 17 H.S. Dong (43) 2002 Y. Long (3) 2009; 21 Kadry Zakaria (9) 2011; 55 10 Georg Kresse (31) 2007 32 11 12 13 35 14 36 37 38 Y. Long (30) 2007; 19 39 18 19 Qiao Shi-Zhu (8) 2010; 54 Song Hao-Peng (7) 2010; 53 1 2 Xu-Ai Guo (15) 2009; 52 Y. Long (16) 2010; 22 4 5 6 Donald A. Wiegand (42) 1996 40 41 Qing-Xian Hu (17) 2004; 12 20 Y. Kohno (25) 1992; 53 21 |
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| SubjectTerms | Derivation Dynamical systems Evolution Graphite HMX Polycrystals Simulation Transformations 分子动力学模拟 力场 原子模拟 多晶体 界面结构 石墨 系统 |
| Title | Force-Field Derivation and Atomistic Simulation of HMX/Graphite Interface and Polycrystal Systems |
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