Purpose

This paper aims to reveal the tribochemical reaction mechanism on the nano-cutting interface between HMX crystal and diamond tool.

Design/methodology/approach

Molecular dynamics simulation of HMX crystal nano-cutting by the reactive force field is carried out in this paper. The affinity of activated atoms and friction damage at the different interface have been well identified by comparing two cutting systems with diamond tool or indenter. The analyses of reaction kinetics, decomposition products and reaction pathways are performed to reveal the underlying atomistic origins of tribocatalytic reaction on the nano-cutting interface.

Findings

The HMX crystals only undergo damage and removal in the indenter cutting, while they appear to accelerate thermal decomposition in the diamond cutting. the C-O affinity is proved to be the intrinsic reason of the tribocatalytic reaction of the HMX-diamond cutting system. The reaction activation energy of the HMX crystals in the diamond cutting system is lower, resulting in a rapid increase in the decomposition degree. The free O atoms can induce the asymmetric ring-opening mode and change the decomposition pathways, which is the underlying atomistic origins of the thermal stability of the HMX-diamond cutting system.

Originality/value

This paper describes a method for analyzing the tribochemical behavior of HMX and diamond, which is beneficial to study the thermal stability in the nano-cutting of HMX.

中文翻译：

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HMX刀具金刚石切割中HMX-Tool界面摩擦分解行为的分子动力学研究

目的

本文旨在揭示HMX晶体与金刚石工具之间纳米切割界面上的摩擦化学反应机理。

设计/方法/方法

本文利用反作用力场对HMX晶体纳米切割进行了分子动力学模拟。通过将两种切割系统与金刚石工具或压头进行比较，可以很好地识别出活化原子在不同界面处的亲和力和摩擦损伤。进行反应动力学，分解产物和反应途径的分析以揭示在纳米切割界面上摩擦催化反应的潜在原子起源。

发现

HMX晶体仅在压头切割中受到损坏和去除，而它们似乎在金刚石切割中加速了热分解。事实证明，CO亲和力是HMX-金刚石切割系统摩擦催化反应的内在原因。在金刚石切割系统中，HMX晶体的反应活化能较低，导致分解度迅速增加。游离的O原子可以诱导不对称的开环模式并改变分解途径，这是HMX金刚石切削系统热稳定性的潜在原子起源。

创意/价值

本文介绍了一种分析HMX和金刚石的摩擦化学行为的方法，这对研究HMX纳米切削中的热稳定性很有帮助。