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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

苏锐 龙瑶 姜胜利 何捷 陈军

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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

苏锐, 龙瑶, 姜胜利, 何捷, 陈军

Elastic properties of β-HMX under extra pressure: a first principles study

Su Rui, Long Yao, Jiang Sheng-Li, He Jie, Chen Jun
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  • 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.
    • 基金项目: 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)和 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.
    • Funds: Project supported by the National Natural Science Foundation of China (Grant No. 10875083), the Joint Fund of the National Natural Science Foundation of China and the China Academy of Engineering Physics (Grant No. 10976004), the Development Foundation of China Academy of Engineering Physics (Grant Nos. 2011A0101001, 2010A0201008), the Defence Industrial Technology Development Program of China (Grant Nos. B1520110002, 9140C6901031004), and the Opening Project of State Key Laboratory of Explosion Science and Technology, China (Grant No. KFJJ11-2M).
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    Bedrov D, Smith G D, Sewell T D 2008 Chem. Phys. Lett. 324 64

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    Blöchl P E 1994 Phys. Rev. B 50 17953

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    Kresse G, Joubert J 1999 Phys. Rev. B 59 1758

    [17]

    Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865

    [18]

    Sun B, Winey J M, Gupta Y M, Hooks D E 2009 J. Appl. Phys. 106 053505

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    Yoo C S, Cynn H 1999 J. Chem. Phys. 111 10229

    [20]

    Olinger B, Roof B, Cady H 1978 Proceedings of Du Symposium International sur le Comportement des Milieux Denses Sous Hautes Pressions Dynamiques Paris, France, 1978 p3

    [21]

    Bohn M, Huang K 1989 Dynamical Theory of Crystal Lattices (Beijing: Peking University Press) p149 (in Chinese) [M. 玻恩, 黄昆 1989 晶格动力学理论 (北京:北京大学出版社) 第149页]

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  • [1]

    Terry R G, Alphonse P 1980 LASL Explosive Property Data (Berkerly: University of California Press)

    [2]

    Sikder A K, Sikder N 2004 J. Hazard. Mater. A112 1

    [3]

    Teipel U (translated by Ou Y X) 2009 Energetic Materials (Beijing: National Defense Industry Press) (in Chinese) [U. Teipel 编(欧育湘译) 2009 含能材料 (北京:国防工业出版社)]

    [4]

    Cady H H, Larson A C, Cromer D T 1963 Acta Cryst. 16 617

    [5]

    Choi C S, Boutin H P 1970 Acta Cryst. B 26 1235

    [6]

    Cobbledick R E, Small R W H 1974 Acta Cryst. B 30 1918

    [7]

    Stevens L L, Eckhardt C J 2005 J. Chem. Phys. 122 174701

    [8]

    Long Y, Chen J, Liu Y G, Nie F D, Sun J S 2010 J. Phys.: Condens. Matter 22 185404

    [9]

    Bedrov D, Smith G D, Sewell T D 2008 Chem. Phys. Lett. 324 64

    [10]

    Sewell T D, Menikoff R, Bedrov D, Smith G D 2003 J. Chem. Phys. 119 7417

    [11]

    Bedrov D, Smith G D, Sewell T D 2000 J. Chem. Phys. 112 7203

    [12]

    Xiao J J, Fang G Y, Ji G F, Xiao H M 2004 Chin. Sci. Bull. 49 2520 (in Chinese) [肖继军, 方国勇, 姬广富, 肖鹤鸣 2004 科学通报 49 2520]

    [13]

    Zaug J M 1998 Proceedings of the Eleventh International Detonation Symposium Snowmass Village, USA, August 31-September 4, 1998 p498

    [14]

    Marmier A, Lethbridge Z A D, Walton R I, Smith C W, Parker S C, Evans K E 2010 Comp. Phys. Comm. 181 2102

    [15]

    Blöchl P E 1994 Phys. Rev. B 50 17953

    [16]

    Kresse G, Joubert J 1999 Phys. Rev. B 59 1758

    [17]

    Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865

    [18]

    Sun B, Winey J M, Gupta Y M, Hooks D E 2009 J. Appl. Phys. 106 053505

    [19]

    Yoo C S, Cynn H 1999 J. Chem. Phys. 111 10229

    [20]

    Olinger B, Roof B, Cady H 1978 Proceedings of Du Symposium International sur le Comportement des Milieux Denses Sous Hautes Pressions Dynamiques Paris, France, 1978 p3

    [21]

    Bohn M, Huang K 1989 Dynamical Theory of Crystal Lattices (Beijing: Peking University Press) p149 (in Chinese) [M. 玻恩, 黄昆 1989 晶格动力学理论 (北京:北京大学出版社) 第149页]

    [22]

    Dick J J, Ritchie J P 1994 J. Appl. Phys. 76 2796

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  • PDF下载量:  512
  • 被引次数: 0
出版历程
  • 收稿日期:  2012-02-20
  • 修回日期:  2012-04-06
  • 刊出日期:  2012-10-05

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