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首页> 外文期刊>Physical chemistry chemical physics: PCCP >Pressure-stabilized polymerization of nitrogen in alkaline-earth-metal strontium nitrides
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Pressure-stabilized polymerization of nitrogen in alkaline-earth-metal strontium nitrides

机译：碱土金属锶氮化物中氮气的压力稳定聚合

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摘要

High-pressure technology can help us to obtain excellent materials. We have explored alkaline-earth-metal strontium nitrides under different pressures, theoretically. A variety of stable Sr-N structures were predicted by the structure searching method using CALYPSO code. Six new stoichiometries, SrN, Sr2N3, SrN2, SrN3, SrN4, and SrN5, were predicted. And our calculation proved that all these compounds were stable existing under ambient pressure up to 100 GPa. A rich variety of poly-nitrogen forms appeared in the newly predicted SrNx compounds, including four nitrogen polymerization forms: ranging from N-2, N-3, N-4, and N-5 molecules, to zig-zag nitrogen chains and extended chains connected by puckered "N-6" rings. Significantly, the 1D extended polymeric chain of puckered "N-6" rings was firstly identified in the P1 & x304;-SrN3 structure at 60 GPa. Another N-rich C2/c-SrN4 was stable only under the relatively high-pressure of 20 GPa, but this phase can be quenched under atmospheric pressure. The N-rich phase SrN5 maintained structural stability when the pressure reached 50-70 GPa. The delocalization of pi electrons from N atoms was the principal cause for its metallicity in SrN5. In this paper, our calculated results indicated that the energetic poly-nitrides in alkaline-earth-metal nitrides can be obtained by the high-pressure method.
机译：高压技术可以帮助我们获得优质的材料。理论上，我们在不同压力下探索了碱土金属锶氮化物。通过使用Calypso代码的结构搜索方法预测了各种稳定的SR-N结构。预先预测六种新的化学方法，SRN，SR2N3，SRN2，SRN3，SRN4和SRN5。我们的计算证明，所有这些化合物在环境压力下稳定，高达100GPa。新预测的Srnx化合物中出现了丰富的多氮形式，包括四种氮聚合形式：从N-2，N-3，N-4和N-5分子的范围内，分子与Z字形氮链和延伸通过褶皱的“n-6”戒指连接的链条。值得注意的是，在P1和X304中首先在P1和X304中鉴定出褶皱的“N-6”环的1D扩展聚合物链; -SRN3结构在60gPa。另一个富含N的C 2 / C-SRN4仅在相对高压的20GPa下稳定，但该相可以在大气压下淬火。当压力达到50-70GPa时，富含N的相位SrN5保持结构稳定性。来自N原子的PI电子的分层化是SRN5中金属化的主要原因。在本文中，我们计算的结果表明，碱土金属氮化物中的能量聚氮化物可以通过高压方法获得。

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    Wei Shuli; Lian Lili; Liu Yan; Li Da; Liu Zhao; Cui Tian;

  • 作者单位

    Shandong Univ Technol Sch Phys &

    Optoelect Engn Zibo 250049 Peoples R China;

    First Hosp Jilin Univ Changchun 130021 Peoples R China;

    Jilin Univ Coll Phys State Key Lab Superhard Mat Changchun 130012 Peoples R China;

    Jilin Univ Coll Phys State Key Lab Superhard Mat Changchun 130012 Peoples R China;

    Jilin Univ Coll Phys State Key Lab Superhard Mat Changchun 130012 Peoples R China;

    Jilin Univ Coll Phys State Key Lab Superhard Mat Changchun 130012 Peoples R China;

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  • 正文语种 eng
  • 中图分类 物理学;化学;
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