Molecular dynamics simulations of irradiation on microstructural and mechanical properties of 1,3,5-trinitro-1,3,5-triazacyclohexane

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2025-03-31 DOI:10.1016/j.comptc.2025.115219

Xiyao Yun , Tao Wang , Weiyi Li , Jintao Wang , Wanxiao Guo

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Abstract

Energetic materials are utilized in diverse conditions, including environments subject to neutron irradiation. Understanding the effects of irradiation on the microstructures and mechanical properties of energetic materials is crucial for their application in radiation-exposed settings. In this research, we have performed molecular dynamics (MD) simulations to study the irradiation effect on decomposition products, microstructures, and mechanical properties of 1,3,5-trinitro-1,3,5-triazacyclohexane (RDX). The results showed that the irradiation damage to RDX primarily manifests in breaking chemical bonds, generating molecular fragments, and forming defects within the crystal. Specifically, as primary knock-on atom (PKA) energy increases, the number of broken chemical bonds shows an upward trend. Following a collision cascade, the primary products induced by irradiation were C₃H₆O₅N₆, NO₂, NO, H₂O, O₂, ·O, and ·OH radicals. An increase in the energy of the PKA was observed to enhance both the decomposition ratio of RDX and the total number of generated species. Furthermore, collision cascades significantly impact the mechanical properties of RDX, leading to a gradual decrease in both young's and shear modulus as decomposition progresses. This results in a reduction of hardness and stiffness, while the rise in Poisson's ratio, Cauchy pressure, and the B/G ratio suggests enhanced ductility. These findings provide a reference for understanding the microstructural damage and mechanical property changes of RDX induced by irradiation

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辐照对1,3,5-三硝基-1,3,5-三氮杂环己烷微观结构和力学性能的分子动力学模拟

高能材料在各种条件下使用，包括受中子辐照的环境。了解辐照对含能材料微观结构和力学性能的影响对其在辐射暴露环境中的应用至关重要。在本研究中，我们通过分子动力学（MD）模拟研究了辐照对1,3,5-三硝基-1,3,5-三氮杂环己烷（RDX）分解产物、微观结构和力学性能的影响。结果表明，辐照对RDX的损伤主要表现为化学键断裂、分子碎片的产生和晶体内部缺陷的形成。具体来说，随着主敲原子（PKA）能量的增加，化学键断裂的数量呈上升趋势。在碰撞级联之后，辐照诱导的主要产物是C3H6O5N6、NO2、NO、H2O、O2、·O和·OH自由基。PKA能量的增加增加了RDX的分解率和生成的物种总数。此外，碰撞级联显著影响RDX的力学性能，导致杨氏模量和剪切模量随着分解的进行而逐渐降低。这导致硬度和刚度降低，而泊松比、柯西压力和B/G比的上升表明延展性增强。这些研究结果为了解辐照致RDX的显微组织损伤和力学性能变化提供了参考

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.