定向障碍驱动塑料氨基半水合物中的位点障碍
Niccolò Avallone1, Simon Huppert1, Philippe Depondt1
1<a href="https://ror.org/02en5vm52">Sorbonne Université</a>, CNRS UMR 7588, <a href="https://ror.org/03t2f0a12">Institut des NanoSciences de Paris</a>, INSP, 75005 Paris, France.
氨半酸在高压下过渡到塑性固体阶段. 分子动力学模拟显示,温度上升会破坏键,允许分子迁移,在保持固态的同时产生塑料合金.
科学领域:
- 材料科学 材料科学 材料科学
- 物理化学 物理化学
- 固态物理 固态物理
背景情况:
- 氨半酸 (AHH) 是高压 (2-10 GPa) 下的分子固体.
- 在加热时,有序的AHH (AHH-II) 转化为以身体为中心的立方 (bcc) 阶段 (AHH-pbcc).
- AHH-pbcc表现出部位障碍和塑性行为,但潜在的机制尚不清楚.
研究的目的:
- 阐明塑料氨半酸中的旋转和位点乱的物理起源和机制.
- 了解键在过渡到塑性阶段中的作用.
- 探索这些发现对其他水氨合金的概括性.
主要方法:
- 大规模的分子动力学模拟 (大约. 10^5 个原子).
- 长时间模拟 (超过10 ns) 以捕捉动态过程.
- 对键网络演变和分子流动性的分析.
主要成果:
- 定向障碍随着温度在过渡线以上的升高而出现.
- 对于AHH-II凝聚力至关重要的最强键被破坏.
- 在晶体位点之间发生分子迁移,导致位点乱和可塑性.
- 固态被保存到在更高的温度下化.
结论:
- 过渡到塑料AHH涉及温度驱动的破坏键和分子迁移.
- 这个过程创建了一个塑料分子合金,保留了固态完整性.
- 这些发现适用于其他具有类似结相互作用的水-氨系统.
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