Sewell T D, Menikoff R, Bedrov D, et al.A molecular dynamics simulation study of elastic properties of HMX[J].J Chem Phys, 2003,119: 7417-7426.
[2]
Xu X J, Xiao H M, Huang H, et al.Molecular dynamics simulations on the structures and properties of ε-CL-20-based PBXs—Primary theoretical studies on HEDM formulation design[J].Sci China Ser B, 2007,50: 737-745.
[3]
朱伟, 肖继军, 郑剑, 等.高能混合物的感度理论判别——不同配比和不同温度AP/HMX的MD研究[J].化学学报, 2008,66(23): 2592-2596.ZHU Wei, XIAO Ji-jun, ZHENG Jian, et al.A theoretical criterion for sensitivity of composites——molecular dynamics studies on AP/HMX systems at various concentrations and temperatures[J].Acta Chim Sinica, 2008,66(23): 2592-2596.
[4]
Zhu W, Wang X J, Xiao J J, et al.Molecular dynamics simulations of AP/HMX composite with a modified force field[J].J Hazard Mater, 2009,167(1): 810-816.
[5]
马秀芳, 赵峰, 肖继军, 等.HMX基多组分PBX结构和性能的模拟研究[J].爆炸与冲击, 2007,27(2): 109-115.MA Xiu-fang, ZHAO Feng, XIAO Ji-jun, et al.Simulation study on structure and property of HMX-based multi-components PBX[J].Explo Shock Waves, 2007,27(2): 109-115.
[6]
Ma X F, Xiao J J, Zhu W H, et al.Computational study of structure and performance of four constituents HMX-based composite material[J].J Mol Struct (Theochem), 2008,851: 22-29.
[7]
于艳春, 朱伟, 肖继军, 等.四组份高能体系结合能和力学性能的分子动力学模拟[J].化学学报, 2010,68(12): 1181-1187.YU Yan-cun, ZHU Wei, XIAO Ji-jun, et al.Molecular dynamics simulation of binding energies and mechanical properties systems with four components[J].Acta Chim Sinica, 2010,68(12): 1181-1187.
[8]
Xiao J J, Wang W R, Chen J, et al.Study on structure, sensitivity and mechanical properties of HMX and HMX-based PBXs with molecular dynamics simulation[J].Comput Theor Chem, 2012: 999,21-27.
[9]
Xiao J J, Zhao L, Zhu W, et al.Molecular dynamics study on the relationships of modeling, structural and energy properties with sensitivity for RDX-based PBXs[J].Sci China Ser B, 2012,55(12), 2587-2594.
[10]
Xiao J J, Li S Y, Chen J, et al.Molecular dynamics study on correlation between structure and sensitivity of defective RDX crystals and their PBXs[J].J Mol Model, 2013,19(2): 803-809.
[11]
郑剑, 侯林法, 杨仲雄.高能固体推进剂技术回顾与展望[J].固体火箭技术, 2001,24(1): 28-34.ZHENG Jian, HOU Lin-fa, YANG Zhong-xiong.The progress of high energy propellants[J].J Solid Rocket Technol, 2001,24(1): 28-34.
[12]
李上文, 赵凤起, 袁潮, 等.国外固体推进剂研究与开发的趋势[J].固体火箭技术, 2002,25(2): 36-42.LI Shang-wen, ZHAO Feng-qi, YUAN Chao, et al.Tendency of research and development for overseas solid propellants[J].J Solid Rocket Technol, 2002,25(2): 36-42.
[13]
庞爱民, 郑剑.高能固体推进剂技术未来发展展望[J].固体火箭技术, 2004,27(4): 289-293.PANG Ai-min, ZHENG Jian.Prospect of the research and development of high energy solid propellant technology[J].J Solid Rocket Technol, 2004,27(4): 289-293.
[14]
Sorescu D C, Rice B M, Thompson D L.Isothermal-isobaric molecular dynamics simulations of 1,3,5,7-Tetranitro-1,3,5,7-tetraazacyclooctane(HMX)crystals[J].J Phys Chem B, 1998,1: 6692-6695.
[15]
Bedrov D, Smith G D, Sewell T D.Thermal conductivity of liquid octahydro-1,3, 5,7-tetranitro-1,3, 5,7-tetrazocine (HMX) from molecular dynamics simulations[J].Chem Phys Lett, 2000,324(1): 64-68.
[16]
Bedrov D, Ayyagari C, Smith G D, et al.Molecular dynamics simulations of HMX crystal polymorphs using a flexible molecule force field[J].Comput Aided Mater Des, 2001,8: 77-85.
[17]
Manaa M R, Fried L E, Melius C F, et al.Decomposition of HMX at extreme conditions: a molecular dynamics simulation[J].J Chem Phys, 2002,106: 9024-9029.
[18]
肖继军, 马秀芳, 黄玉成, 等.TATB/氟聚物PBX力学性能的分子动力学模拟[J].含能材料, 2004 (增刊): 488-492.XIAO Ji-jun, MA Xiu-fang, HUANG Yu-cheng, et al.Molecular dynamics simulation of mechanical properties of TATB/fluorine-polymers PBX[J].Chinese Journal of Energetic Materials(Hanneng Cailiao), 2004 (Suppl.): 488-492.
[19]
Xiao J J, Fang G Y, Ji G F, et al.Simulation investigations in the binding energy and mechanical properties of HMX-based polymer-bonded explosives[J].Chin Sci Bull, 2005,50(1): 21-26.
[20]
Andersen H C.Molecular dynamics simulations at constant pressure and/or temperature[J].J Chem Phys, 1980,72(4): 2384-2393.
[21]
Ewald P P.Evaluation of optical and electrostatic lattice potentials[J].Ann Phys, 1921,64: 253-287.
[22]
Allen M P, Tildesley D J.Computer Simulation of Liquids[M].Oxford University Press, Oxford 1989.
[23]
肖鹤鸣, 许晓娟, 邱玲.高能量密度材料的理论设计[M].北京: 科学出版社, 2008.XIAO He-ming, XU Xiao-juan, QIU Lin.Theoretical Design of High Energy Density Materials[M].Beijing: Science Press, 2008.
[24]
肖鹤鸣, 朱卫华, 肖继军, 等.含能材料感度判别理论研究——从分子、晶体到复合材料[J].含能材料, 2012,20(5): 514-527.XIAO He-ming, ZHU Wei-hua, XIAO Ji-jun, et al.Theoretical studies on sensitivity criterion of energetic materials——from molecules, crystals, to composite materials[J].Chinese Journal of Energetic Materials(Hanneng Cailiao), 2012,20(5): 514-527.
[25]
费业泰, 赵静.材料热膨胀系数的发展与未来分析[J].中国计量学院学报, 2002,13(4): 259-263.FEI Ye-tai, ZHAO Jing.Analysis of the development and future tendency of material thermal expansion coefficient[J].J China Univ Metrol, 2002,13(4): 259-263.
[26]
Qiu L, Xiao H M, Zhu W H, et al.Ab initio and molecular dynamics studies of crystalline TNAD (trans-1,4,5,8-Tetranitro-1,4,5,8-tetraazadecalin)[J].J Phys Chem B, 2006,110: 10651-10661.
[27]
肖继军, 黄辉, 李金山, 等.HMX 热膨胀系数的分子动力学模拟研究[J].含能材料, 2007,15(6): 622-625.XIAO Ji-jun, HUANG Hui, LI Jin-shan, et al.A MD simulation study of the coefficients of thermal expansion for β-HMX crystal[J].Chinese Journal of Energetic Materials(Hanneng Cailiao), 2007,15(6): 622-625.
[28]
Guillermet A F.The pressure dependence of the expansivity and of the Anderson-Grüneisen parameter in the murnaghan approximation[J].J Phys Chem Solids, 1986,47: 605-607.
[29]
严祖同, 孙振华.Anderson-Grüneisen参数、热膨胀系数与压强的普遍关系[J].物理学报, 1989,38 (10): 1634-1641.YAN Zu-tong, SUN Zhen-hua.The pressure dependence of the expansivity and of the Anderson-Grüneisen parameter in the general condition[J].Acta Phys Sinca, 1989,38 (10): 1634-1641.
[30]
Swenson R J.Comments on viral theorems for bounded systems[J].Am J Phys, 1983,51: 940-942.
[31]
Watt J P, Davies G F, O′Connell R J.The elastic properties of composite materials[J].Reviews of Geophysics, 1976,14: 541-563.
[32]
Pugh S F.Relation between the elastic moduli and the plastic properties of polycrystalline pure metals[J].Phil Mag, 1954,45: 823-843.
[33]
Pettifor D G.Theoretical predictions of structure and related properties of intermetallics[J].Mater Sci Technol, 1992,8: 345-349.
