High-pressure structural studies and pressure-induced sensitisation of 3,4,5-trinitro-1H-pyrazole.
High-pressure structural studies and pressure-induced sensitisation of 3,4,5-trinitro-1H-pyrazole.
复制标题
3,4,5-三硝基-1H-吡唑的高压结构研究和压力诱导敏化。
DOI：
10.1039/d3cp04526a
复制
发表时间：
2023
期刊：
影响因子：
--
通讯作者：
Atceken N
中科院分区：
文献类型：
--
作者：
Atceken N
本文报道了高能材料3，4，5-三硝基-1H-吡唑(3，4，5-TNP)的中子粉末衍射和单晶X射线衍射的首次高压研究。通过在4.6-5.3 Gpa范围内记录的中子粉末衍射图的实质性变化，首先确定了一种新的高压相，称为第二种形式，并进一步利用X射线衍射法在钻石顶压室中将单晶压缩到5.3 Gpa。连续的粉末衍射实验表明，3，4，5-TNP对压力下的引发非常敏感，其在高压下意外而剧烈的分解证明了这一点。起爆与从第一种形式到第二种形式的缓慢相变相吻合。采用振动上抽运模型，其压力下的灵敏度增加可以用压力诱导的模式硬化来解释。这些发现对3，4，5-TNP的安全处理具有潜在的影响，因为冲击或压力加载可能导致对起爆的敏感性显著增加。
Herein we report the first high-pressure study of the energetic material 3,4,5-trinitro-1H-pyrazole (3,4,5-TNP) using neutron powder diffraction and single-crystal X-ray diffraction. A new high-pressure phase, termed Form II, was first identified through a substantial change in the neutron powder diffraction patterns recorded over the range 4.6–5.3 GPa, and was characterised further by compression of a single crystal to 5.3 GPa in a diamond-anvil cell using X-ray diffraction. 3,4,5-TNP was found to be sensitive to initiation under pressure, as demonstrated by its unexpected and violent decomposition at elevated pressures in successive powder diffraction experiments. Initiation coincided with the sluggish phase transition from Form I to Form II. Using a vibrational up-pumping model, its increased sensitivity under pressure can be explained by pressure-induced mode hardening. These findings have potential implications for the safe handling of 3,4,5-TNP, on the basis that shock- or pressure-loading may lead to significantly increased sensitivity to initiation.