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A first-principles investigation into the hydrogen bond interaction in β-HMX

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Science china(physics,Mechanics & Astronomy) 2010年第6期53卷 1080-1085页

作者： CHEN Fang 1 ,ZHANG Hong 1,2,ZHAO Feng 3 ,MENG ChuanMin 3 & CHENG XinLu 1 1 institute of Atomic and Molecular physics,Sichuan University,Chengdu 610065,china 2 School of Physical Science and Technology,Sichuan University,Chengdu 610065,china 3.laboratory for shock wave and detonation physics research,southwest institute of fluid physics,china academy of engineering physics,mianyang 62.900,china institute of Atomic and Molecular physics Sichuan University Chengdu China School of Physical Science and Technology Sichuan University Chengdu China laboratory for shock wave and detonation physics research Southwest Institute of Fluid Physics China Academy of Engineering Physics Mianyang China

A theoretical study of structural and electronic properties of β-HMX crystal is performed using density-functional theory(DFT). The total density of states(TDOS) is presented. The atomic orbit projected density of state(PDOS) from the p-type orbit of C,N,O and the s-type orbit of H is discussed. The study by analyzing the PDOS shows that the structure of β-HMX crystal possesses C-H···O intra- and inter-molecular hydrogen-bonding. There exists a hydrogen bonding between H5 -1s and O12 -2p orbits,between H19 -1s and O28 -2p orbits of intra molecules,and between H19 -1s and O24 -2p orbits of inter molecules. The Mulliken population analysis is also made.

关键词： structural property hydrogen bond β-HMX population analysis

Numerical and experimental investigation of the fracture behavior of shock loaded alumina

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Science china(physics,Mechanics & Astronomy) 2010年第2期53卷 244-252页

作者： REN HuiLan1,SHU XueFeng2 & LI Ping3 1 State Key laboratory of Explosion Science and Technology,Beijing institute of Technology,Beijing 100081,china 2 institute of Applied Mechanics and Biomedical engineering,Taiyuan University of Technology,Taiyuan 030024,china 3 Labroratory for shock wave and detonation physics research,institute of fluid physics,CAEP,mianyang 610059,china State Key laboratory of Explosion Science and Technology Beijing Institute of Technology Beijing China institute of Applied Mechanics and Biomedical engineering Taiyuan University of Technology Taiyuan China Labroratory for shock wave and detonation physics research Institute of Fluid Physics CAEP Mianyang China

Plate impact expeiments are conducted to investigate the dynamic behavior of alumina by using one stage light gas gun. A ve-locity interferometer system for reflectors (VISAR) is used to obtain Hugoniot elastic limit and the free surface velocity profile,which consists of an elastic wave followed immediately by a dispersive inelastic wave. The stress histories under different impact velocities are measured by in-material manganin gauges. Based on the experimental data a Hugoniot curve is fitted,which shows the compressive characteristics that alumina changes typically from elastic to "plastic" ,and under higher pressure it will be transferred to similar-fluid state. The turning point of the Hugoniot curve from a high pressure region to a low pressure region is about 11.4 GPa. The fracture process of alumina is simulated by way of finite element code. After the analysis of the fracture mechanism,the numerical results show an important role played by the nucleation and the growth of the cracks in the macro-scopic fracture of the alumina target. The numerical predictions of stress histories are compared with the experimental results,which indicates consistency between them.

关键词： plate impact experiment hugoniot curve fracture characteristics numerical simulation

Large eddy simulation of a shocked gas cylinder instability induced turbulence

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Science china(physics,Mechanics & Astronomy) 2010年第9期53卷 262-268页

作者： LI Ping,BAI JingSong,WANG Tao & ZOU LiYong National Key laboratory for shock wave and detonation physics research,institute of fluid physics,CAEP,mianyang 62.900,china National Key laboratory for shock wave and detonation physics research Institute of Fluid Physics CAEP Mianyang China

The Navier-Stokes equations for compressible fluid are solved with the operator splitting technique and LES (large eddy simulation) with the Smagorinsky model. A computational code MVFT (multi-viscosity-fluid and turbulence) is developed to study hydrodynamic instability and the induced turbulent mixing for multi compressible fluid. In order to validate the code MVFT,the LANL's shock tube experiment of shocked SF6 gas cylinder is simulated with the initial state of SF6 gas cylinder described by dissipative ITL (interface transition layer). It is shown that the width and height of gas cylinder calculated with MVFT are closer to the experimental results than RAGE,and that the velocities of upstream edge,downstream edge and vortex edge agree with the experimental results,and are appreciably smaller than the RAGE results. The code MVFT has been pre-liminarily validated.

关键词： Richtmyer-Meshkov instability large eddy simulation Navier-Stokes equations turbulence model

Vibrational relaxation dynamics in transient grating spectroscopy studied by rate equations based on time-dependent correlation function

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Chinese physics B 2012年第4期21卷 245-248页

作者：于国洋宋云飞何兴郑贤旭谭多旺陈军杨延强 Center for Condensed Matter Science and Technology Department of PhysicsHarbin Institute of TechnologyHarbin 150001China National Key laboratory of shock wave and detonation physics Institute of Fluid PhysicsChina Academy of Engineering PhysicsMianyang 621900China

A modified model, a set of rate equations based on time-dependent correlation function, is used to study vibrational relaxation dynamics in transient grating spectroscopy. The dephasing, the population dynamics, and the vibrational coherence concerning two vibrational states are observed respectively in organic dye IR780 perchlorate molecules doped polyvinyl alcohol matrix. The result shows that in addition to the information concerning system-environment interaction and vibrational coherence, the vibrational energy transfer can be described by this modified model.

关键词： transient grating population dynamics vibrational energy transfer

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重力作用下颗粒介质应力链的离散元模拟

物理学报 2009年第11期58卷 7750-7755页

作者：宜晨虹慕青松苗天德中国工程物理研究院流体物理研究所冲击波物理与爆轰物理实验室绵阳621900 兰州大学土木工程与力学学院力学系兰州730000

用离散元的方法模拟了仅有重力作用的二维颗粒系统内部力的分布情况,并根据力的大小得到颗粒之间的应力链.模拟结果与颗粒介质研究中的两个著名模型q模型和α模型作了对比,并与光弹实验的结果作了比较.对比结果表明,模拟结果与实验相似... 详细信息

用离散元的方法模拟了仅有重力作用的二维颗粒系统内部力的分布情况,并根据力的大小得到颗粒之间的应力链.模拟结果与颗粒介质研究中的两个著名模型q模型和α模型作了对比,并与光弹实验的结果作了比较.对比结果表明,模拟结果与实验相似,而与两个概率模型有一定的差异.另外计算结果还表明,颗粒介质中力大小的概率分布极为不均匀,较大的力概率呈指数衰减,应力链的分布具有分形特征.

关键词：颗粒介质离散元应力链光弹实验

Dynamic strength behavior of a Zr-based bulk metallic glass under shock loading

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Chinese physics B 2015年第6期24卷 461-465页

作者：俞宇颖习锋戴诚达蔡灵仓谭叶李雪梅吴强谭华 laboratory for shock wave and detonation physics research Institute of Fluid PhysicsChinese Academy of Engineering Physics

Dynamic strength behavior of Zr51Ti5NiloCu25A19 bulk metallic glass （BMG） up to 66 GPa was investigated in a series of plate impact shock-release and shock-reload experiments. Particle velocity profiles measured at the sample/LiF window interface were used to estimate the shear stress, shear modulus, and yield stress in shocked BMG. Beyond confirm- ing the previously reported strain-softening of shear stress during the shock loading process for BMGs, it is also shown that the softened Zr-BMG still has a high shear modulus and can support large yield stress when released or reloaded from the shocked state, and both the shear modulus and the yield stress appear as strain-hardening behaviors. The work provides a much clearer picture of the strength behavior of BMGs under shock loading, which is useful to comprehensively understand the plastic deformation mechanisms of BMGs.

关键词： shock loading dynamic strength bulk metallic glass

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四体相互作用对固氦压缩特性的贡献

物理学报 2003年第5期52卷 1218-1221页

作者：田春玲刘福生蔡灵仓经福谦西南交通大学高压物理实验室中国工程物理研究院流体物理研究所冲击波物理爆轰物理实验室绵阳621900

运用从头计算自洽场方法和原子团簇理论计算了高压下固氦原子间的四体势分量 .计算结果表明四体分量对结合能的贡献为正 ;随着压缩度增大四体势的贡献比例变大 .采用两体、三体、四体势和Aziz吸引势计算固氦零温状态方程并与实验测量相... 详细信息

运用从头计算自洽场方法和原子团簇理论计算了高压下固氦原子间的四体势分量 .计算结果表明四体分量对结合能的贡献为正 ;随着压缩度增大四体势的贡献比例变大 .采用两体、三体、四体势和Aziz吸引势计算固氦零温状态方程并与实验测量相比较 ,结果表明两体势对固氦的压缩性贡献了过多的正效应 ,加入三体分量的修正 ,仅在低于 10GPa时理论值与实验值相符很好 ,但考虑了四体势修正后能将理论值与实验值符合程度提高到 2

关键词：四体相互作用固氦压缩特性从头计算自治场方法原子团簇四体势状态方程

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钨合金的高压本构研究

物理学报 2003年第8期52卷 2005-2009页

作者：华劲松经福谦董玉斌谭华沈中毅周显明胡绍楼中国工程物理研究院冲击波物理与爆轰物理重点实验室绵阳621900 中国科学院物理研究所北京100080

通过静高压实验、动高压实验及理论计算相结合的方法 ,确定了钨合金的一种高压本构方程 (Steinberg模型方程 )中的各参数 .用数值模拟计算方法 ,采用几种不同的本构模型进行了计算 ,并与实测结果进行了比较 .结果显示 ,确定的高压本构... 详细信息

通过静高压实验、动高压实验及理论计算相结合的方法 ,确定了钨合金的一种高压本构方程 (Steinberg模型方程 )中的各参数 .用数值模拟计算方法 ,采用几种不同的本构模型进行了计算 ,并与实测结果进行了比较 .结果显示 ,确定的高压本构方程计算值与实测值符合最好 .

关键词：钨合金高压本构方程 Steinberg模型数值模拟计算方法粒子速度波形本构模型

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高压下2A12铝合金的动屈服强度测量

武汉理工大学学报 2010年第13期32卷 38-40页

作者：侯日立彭建祥张建华周平空军第一航空学院信阳464000 中国工程物理研究院流体物理研究所冲击波物理与爆轰物理国家重点实验室绵阳621900 武汉理工大学理学院武汉430070

利用传统AC法测量材料的动屈服强度,高压下组合飞片容易分离,实验不容易成功。对于铝合金,现有最大实验压力是Huang和Asay等人完成的22 GPa。以高阻抗的TC4材料为飞片,在样品前加装低阻抗的PMMA缓冲层,利用冲击波在缓冲层中的多次反射... 详细信息

利用传统AC法测量材料的动屈服强度,高压下组合飞片容易分离,实验不容易成功。对于铝合金,现有最大实验压力是Huang和Asay等人完成的22 GPa。以高阻抗的TC4材料为飞片,在样品前加装低阻抗的PMMA缓冲层,利用冲击波在缓冲层中的多次反射实现对样品的再加载,在58.9 GPa的高压下得到了理想的弹-塑性双波结构的再加载波剖面。利用近似的双台阶样品确定样品中的拉格朗日纵波声速,利用卸载塑性声速外延的方法确定体波声速,得到58.9 GPa下2A12铝合金的τo-τc为0.61 GPa。利用卸载实验数据插值的方法得到该压力下的τo+τc为1.08 GPA。综合分析得到该压力下的动屈服强度为1.69 GPa。

关键词：屈服强度 AC方法 2A12铝合金再加载卸载