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High-pressure formation of antimony nitrides: a first-principles study
RSC Advances ( IF 3.9 ) Pub Date : 2020-1-14 , DOI: 10.1039/c9ra09438e Lili Lian 1 , Yan Liu 2 , Da Li 2 , Shuli Wei 3
RSC Advances ( IF 3.9 ) Pub Date : 2020-1-14 , DOI: 10.1039/c9ra09438e Lili Lian 1 , Yan Liu 2 , Da Li 2 , Shuli Wei 3
Affiliation
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The structural phase transition, electronic properties, and bonding properties of antimony nitrides have been studied by using the first principles projector augmented wave method. The relationship between the formation enthalpy and the composition of the Sb–N system has been explored. The novel Sb2N3 with the Cmcm space group is stable in a narrow pressure range from 100 GPa to 120 GPa. Apart from the Sb2N3, two nitrogen-rich phases SbN2 and SbN4 were predicted. The SbN2 with the C2/m space group is stable at 12 GPa and then transforms to the high-pressure phase at 23 GPa. The nitrogen-rich SbN4 appears at 14 GPa then undergoes C2/m → P![[1 with combining macron]](https://www.rsc.org/images/entities/char_0031_0304.gif)
→ P phase transitions, and the calculated pressures of the phase transitions are 31 and 60 GPa, respectively. The nitrogen-rich SbN2 and SbN4 have similar structural features. Both SbN2 and SbN4 can be seen as a sandwich structure composed of the Sb–N layers and N2 dimers. The pressure-induced phase transitions of SbN2 and SbN4 are accompanied by the electron transfer between the Sb–N layers and N2 dimers. Moreover, the nitrogen-rich SbN4 has a higher energy density of 2.42 kJ g−1 and is a potentially high energy density material.
中文翻译：
氮化锑的高压形成：第一性原理研究
采用第一原理投影增强波法研究了氮化锑的结构相变、电子特性和键合特性。探讨了形成焓与 Sb-N 体系组成之间的关系。具有Cmcm空间群的新型 Sb 2 N 3在 100 GPa 到 120 GPa 的狭窄压力范围内是稳定的。除了Sb 2 N 3之外，还预测了两个富氮相SbN 2和SbN 4。SbN 2与C 2/ m空间群在 12 GPa 时稳定，然后在 23 GPa 时转变为高压相。富氮SbN 4在14 GPa出现然后经历C 2/ m → P → P相变，计算的相变压力分别为31和60 GPa。富含氮的SbN 2和SbN 4具有相似的结构特征。SbN 2和SbN 4都可以看作是由Sb-N层和N 2二聚体组成的三明治结构。SbN 2和 SbN 4的压力诱导相变伴随着Sb-N层和N 2二聚体之间的电子转移。此外，富含氮的SbN 4具有2.42 kJ g -1的更高能量密度，是一种潜在的高能量密度材料。
更新日期：2020-01-14
→ P phase transitions, and the calculated pressures of the phase transitions are 31 and 60 GPa, respectively. The nitrogen-rich SbN2 and SbN4 have similar structural features. Both SbN2 and SbN4 can be seen as a sandwich structure composed of the Sb–N layers and N2 dimers. The pressure-induced phase transitions of SbN2 and SbN4 are accompanied by the electron transfer between the Sb–N layers and N2 dimers. Moreover, the nitrogen-rich SbN4 has a higher energy density of 2.42 kJ g−1 and is a potentially high energy density material.
中文翻译：
氮化锑的高压形成：第一性原理研究
采用第一原理投影增强波法研究了氮化锑的结构相变、电子特性和键合特性。探讨了形成焓与 Sb-N 体系组成之间的关系。具有Cmcm空间群的新型 Sb 2 N 3在 100 GPa 到 120 GPa 的狭窄压力范围内是稳定的。除了Sb 2 N 3之外，还预测了两个富氮相SbN 2和SbN 4。SbN 2与C 2/ m空间群在 12 GPa 时稳定，然后在 23 GPa 时转变为高压相。富氮SbN 4在14 GPa出现然后经历C 2/ m → P
→ P相变，计算的相变压力分别为31和60 GPa。富含氮的SbN 2和SbN 4具有相似的结构特征。SbN 2和SbN 4都可以看作是由Sb-N层和N 2二聚体组成的三明治结构。SbN 2和 SbN 4的压力诱导相变伴随着Sb-N层和N 2二聚体之间的电子转移。此外，富含氮的SbN 4具有2.42 kJ g -1的更高能量密度，是一种潜在的高能量密度材料。
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