聚合二氧化碳替代路线的预测：一种亚稳态含能材料
Prediction of an alternative route to polymeric carbon dioxide: A metastable energetic material
AI总结：
通过第一性原理计算预测，等温压缩CO+O₂混合物可将室温碳聚合起始压力从约118 GPa降至约7 GPa，并形成一种可回收至常温常压的亚稳态含能聚合物。
摘要：
利用压力获得可在环境条件下回收的新材料是高压物理学的核心问题。尽管经过数十年研究，这一目标仅在实验室中为数不多的几个著名例子中实现，例如金刚石和立方氮化硼。一个备受关注的领域是轻元素分子化合物在压缩下转变为扩展共价键（聚合）固体。其中，CO₂因其作为具有丰富相图的典型简单分子体系的地位，以及其在地球物理和地球化学中的基础作用而被广泛研究。其一种聚合晶相可在极端压力和温度下获得，最近已被淬火至环境压力，但温度低于室温。在此，我们报告第一性原理计算，预测一氧化碳与氧气混合物（CO+O₂）的等温压缩，而非化合物CO₂，将室温下碳聚合起始压力从约118 GPa降低至约7 GPa（在约23 GPa时完成）。此外，它导致形成一种本质上不同的聚合物，具有增强的亚稳性。我们预测该致密相是一种含能材料，有可能被回收到环境压力和温度下。
英文摘要：
The use of pressure to obtain new materials that can be recovered under ambient conditions is a central problem in high-pressure physics. Despite decades of research, this goal has only been achieved in the laboratory for a few notable examples, such as diamond and cubic boron nitride. An area of significant interest is the transformation under compression of light-element molecular compounds to extended covalent-bonded (polymeric) solids. Among them, CO$_2$ has been extensively studied because of its status as a prototypical simple molecular system with a rich phase diagram and due to its fundamental role in Earth's physics and chemistry. One of its polymeric crystalline phases, accessible at extreme pressures and temperatures, has been recently quenched to ambient pressure, but below room temperature. Here we report ab initio calculations predicting that isothermal compression of a carbon monoxide and oxygen mixture (CO+O$_2$), rather than the compound CO$_2$, lowers the onset of C-polymerization at room temperature from ~118 GPa to ~7 GPa (complete by ~23 GPa). Moreover, it leads to the formation of an intrinsically different polymer with enhanced metastability. We predict that this dense phase is an energetic material which can potentially be recovered to ambient pressure and temperature.
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