Stability of Sulfur Nitrides: A First-Principles Study
Stability of Sulfur Nitrides: A First-Principles Study
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硫氮化物的稳定性：第一性原理研究
DOI：
10.1021/acs.jpcc.6b11563
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发表时间：
2017-01-26
影响因子：
3.7
通讯作者：
Cui, Tian
中科院分区：
文献类型：
--
作者：
Li, Da;Tian, Fubo;Cui, Tian
采用基于密度泛函理论的投影缀加波方法对二元硫氮化物的结构、电子和成键性质进行了系统的计算研究。建立了S-N体系的压力-组成相图。模拟的压力-温度相图和（SN）（x）的X射线衍射图解释了实验观察到的两相共存。实验观察到的斜方晶系（SN）（x）的晶体结构预测。本文研究了（SN）（x）的高压相变。在（SN）（x）的高压相中发现了由局域硫3 p（z）电子引起的硫-硫相互作用。随着氮含量的增加，S-N体系中硫原子的配位数从2增加到6。此外，在高压下还发现了两种富氮硫氮化物SN 2和SN 4。SN 4表现出高能量密度（2.66 kJ.g（-1）），这使得其作为高能量密度材料在工业应用中潜在地令人感兴趣。
A systematic computational study on the structural, electronic, and bonding properties of binary sulfur nitrides has been performed using the projector augmented wave method based on density functional theory. The pressure-composition phase diagram of the S-N system has been established. The simulated pressure-temperature phase diagram and X-ray diffraction pattern of (SN)(x) explain the experimentally observed two-phase coexistence. The crystal structure of experimentally observed orthorhombic (SN)(x) predicted. The high-pressure phase transition of (SN)(x), has Been studied. Sulfur-sulfur interactions induced by localized sulfur 3p(z) electrons are found in the high-pressure phase of (SN)(x). With increasing nitrogen composition, the coordination number of sulfur atoms increases from two to six in the S-N system. Furthermore, two nitrogen-rich sulfur nitrides SN2 and SN4 have been found at high pressure. SN4 exhibits a high energy density (2.66 kJ.g(-1)), which makes it potentially interesting for industrial applications as a high energy density material.