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首页> 外文期刊>Journal of Materials Science >Computation of interface interactions and mechanical properties of HMX-based PBX with Estane 5703 from atomic simulation
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Computation of interface interactions and mechanical properties of HMX-based PBX with Estane 5703 from atomic simulation

机译：通过原子模拟计算基于HMX的PBX与Estane 5703的界面相互作用和机械性能

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摘要

Atomic simulation was applied to investigate the interface interactions and mechanical properties of β-octahydro-1, 3, 5, 7-tetranitro-1, 3, 5, 7-tetrazocine (HMX)-based polymer-bonded explosive (PBX) with Estane 5703. The interface structure of HMX (100) crystal surface with Estane 5703 was analyzed using pair correlation function (PCF), and the interfacial binding energies between them were calculated. It is shown that there exist hydrogen bonds and electrostatic interactions on the interface. By calculating and comparing the bonds lengths and distributions for possible initial bonds fractured in detonation, it is known that the interactions do not affect the stability of the PBX. Moreover, the elastic constants for HMX and the HMX-based PBX were computed using static elastic constants analysis method, and the engineering moduli and Poisson ratios were derived by Reuss average. Based on the value of Cauchy pressure, it is indicated that the ductibility of crystalline HMX can be effectively improved by blending the polymer in small amount. The relevancy to shockwave stability for this PBX in detonation was discussed finally.
机译：应用原子模拟研究基于β-八氢-1、3、5、7-四硝基-1、3、5、5、7-四唑辛（HMX）的聚合物键合炸药（PBX）与Estane的界面相互作用和力学性能5703.利用对相关函数（PCF）分析了HMX（100）晶体表面与Estane 5703的界面结构，并计算了它们之间的界面结合能。结果表明，在界面上存在氢键和静电相互作用。通过计算和比较爆炸时可能断裂的初始键的键长和分布，可以知道相互作用不会影响PBX的稳定性。此外，使用静态弹性常数分析方法计算了HMX和基于HMX的PBX的弹性常数，并通过Reuss平均值得出了工程模量和泊松比。基于柯西压力的值，表明通过少量掺混聚合物可以有效地改善结晶HMX的延展性。最后讨论了该PBX在爆炸中与冲击波稳定性的相关性。

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