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首页> 外文期刊>The Journal of Chemical Physics >Structural stability of polymeric nitrogen: A first-principles investigation
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Structural stability of polymeric nitrogen: A first-principles investigation

机译：聚合氮的结构稳定性：第一性原理研究

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摘要

The search for the stable single-bonded (polymeric) solid nitrogen attracted much attention in view of its potential application as a high energy density material. In this study, the stability of different candidate polymeric structures of nitrogen has been studied using ab initio calculations based on density-functional theory for the first time, from the angles of thermodynamic stabilities, mechanical stabilities, and dynamical stabilities in the pressure range from 0 to 360 GPa, respectively. According to our results, only Cmcm, A7, rcg, cg, BP, P212121, and Pba2 are competitive structures and more favorable than sc, ch, LB, and cw strcutrues; their stable pressure range were also presented. Among the competitive structures, BP, Pba2, and P212121 are the novel ones for their enthalpies are lower than the cg structure above 170 GPa.We further identify that the P212121 phase can transform to cg structure at pressure below 60 GPa. Also a new phase transition sequence with increasing pressure has been presented, which is from the molecular phase N2 to cg at 47 GPa, to Pba2 at 170 GPa, and then to P212121 at 307 GPa.
机译：鉴于其作为高能量密度材料的潜在应用，寻求稳定的单键（聚合）固体氮引起了很多关注。在这项研究中，首次使用基于密度泛函理论的从头算来研究氮的不同候选聚合物结构的稳定性，从压力范围为0的热力学稳定性，力学稳定性和动力学稳定性的角度出发分别达到360 GPa根据我们的结果，只有Cmcm，A7，rcg，cg，BP，P212121和Pba2是竞争结构，并且比sc，ch，LB和cw结构更有利;还介绍了它们的稳定压力范围。在竞争结构中，BP，Pba2和P212121是新的，因为它们的焓值低于170 GPa以上的cg结构。我们进一步发现P212121相可以在60 GPa以下的压力下转变为cg结构。还提出了一种随着压力增加的新的相变序列，从分子相N2到47 GPa的cg，再到170 GPa的Pba2，再到307 GPa的P212121。

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