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外部压力下β相奥克托金晶体弹性性质变化的第一性原理研究 被引量:2

Elastic properties of β-HMX under extra pressure:a first principles study
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摘要 基于密度泛函理论,采用投影缀加波方法对不同压力条件下β相奥克托金(β-HMX)的弹性常数进行了计算.计算得到零压条件下β-HMX的体弹性模量为12.7 GPa,剪变模量为4.4 GPa,与实验测量结果接近.对β-HMX弹性常数压力响应的分析表明,随着外部压力增加,晶体的体弹性模量和剪变模量逐渐增加.当外部压力达到7 GPa时晶格开始沿剪应变方向出现不稳定性,与拉曼散射实验结果相符. The elastic properties of the β-HMX under an extra pressure are studied from density functional theory calculations using the projector augmented wave method. The calculated bulk modulus and shear modulus under zero pressure are 12.7 GPa and 4.4 GPa which are in good agreement with the available experimental results. A detailed analysis of the pressure-dependent stiffness tensor shows that the bulk modulus and shear modulus both increase as the pressure increases. As the pressure goes up to 7 GPa, the lattice is unstable along the direction of the shear strain. This result agrees well with the results of Raman scattering experiment.
出处 《物理学报》 SCIE EI CAS CSCD 北大核心 2012年第20期330-335,共6页 Acta Physica Sinica
基金 国家自然科学基金(批准号:10875083) 国家自然科学基金委员会与中国工程物理研究院联合基金(批准号:10976004) 中国工程物理研究院发展基金(批准号:2011A0101001 2010A0201008) 国防基础科研计划(批准号:B1520110002 9140C6901031004) 爆炸科学与技术国家重点实验室(北京理工大学)(批准号:KFJJ11-2M)资助的课题~~
关键词 β相奥克托金 弹性常数 第一性原理 电子结构 β-HMX, elastic constants, first principle, electronic structure
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  • 1徐庆兰.高聚物粘结炸药包覆过程及粘结机理的初步探讨[J].含能材料,1993,1(2):1-5. 被引量:13
  • 2[1]Gibbs T R, Popolato A. LASL high explosive property data. California: University of California Press, 1980. 1 ~ 30 被引量:1
  • 3[2]孙国祥. 高分子混合炸药.北京: 国防工业出版社, 1984. 1 ~ 60 被引量:1
  • 4[5]Hoffman D M, Caley L E. Polymer blends as high explosive binders. Polymer Engineering and Science, 1986, 26: 1489 ~ 1499 被引量:1
  • 5[7]Balley A, Bellerby J M, Kinloch S A. The identification of bonding agents for TATB/HTPB polymer bonded explosives. Philos Trans R Lond A, 1992, 339: 321 ~ 333 被引量:1
  • 6[9]Van O C J, Chaudhury M K, Good R J. Interfacial Lifshitz-van der Waals and polar interaction in macroscopic systems. Chem Rev, 1988, 88: 927 ~ 941 被引量:1
  • 7[13]Xiao H M, Li J S, Dong H S. A quantum-chemical study of PBX: intermolecular interactions of TATB with CH2F2 and with linear fluorine-containing polymers. J Phys Org Chem, 2001, 14: 644 ~ 649 被引量:1
  • 8[14]Thomas D S, Ralph M, Dmitry B, et al. A molecular dynamics simulation study of elastic properties of HMX. J Chem Phys, 2003, 119(14): 7417 ~ 7426 被引量:1
  • 9[16]Sun H. COMPASS: An ab initio force-field optimized for condensed-phase applications ─overview with details on alkane and benzene compounds. J Phys Chem, 1998, B102: 7338 ~ 7364 被引量:1
  • 10[17]Stewart J J P. Optimization of parameters for semi-empirical methods.Ⅰ. Method. J Comput Chem, 1989, 10: 209 ~ 220 被引量:1

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