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含能材料  2009 

HMX状态方程与弹性性能的分子动力学研究

DOI: 10.3969/j.issn.1006-9941.2009.05.016

Keywords: 工程力学,β-HMX,分子动力学,等温线,弹性性能

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Abstract:

利用COMPASS力场,采用NPT系综对β-HMX晶体进行了温度为295K,压力为0~27GPa的分子动力学模拟并进行静态力学分析。研究了β-HMX的压缩各向异性,得到了295K下β-HMX的等温线,用不同状态方程对结果进行拟合,求得了零压下β-HMX体积模量K0及其关于p的一阶导数K0′。计算结果表明,用不同方程拟合得到的K0和K0′存在差异。通过静态力学分析,得到了弹性系数以及各模量随压力的变化情况,通过对G/K与C12-C44(柯西压)的研究发现β-HMX的硬度随着压力的增大而增大,在大压力作用下材料由脆性到韧性转变。

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