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化 (Lanthanium nitride) LaN9具有亚齐德单元:第一个金属九化作为一种高能量密度材料
Shuyi Lin1,2, Jingyan Chen1, Bi Zhang1
1Laboratory of Quantum Functional Materials Design and Application, School of Physics and Electronic Engineering, Jiangsu Normal University, Xuzhou 221116, China. jian_hao@jsnu.edu.cn.
Physical chemistry chemical physics : PCCP
|January 12, 2024
概括
研究人员发现了新的高压- (La-N) 化合物,包括LaN9,这是第一个稳定的金属九材料. 这些新的La-N材料显示出作为高能量密度爆炸物的潜力.
科学领域:
- 材料科学 材料科学 材料科学
- 固态化学 固态化学
- 计算材料设计设计 计算材料设计
背景情况:
- 了解二进制系统的高压相对于发现新材料至关重要.
- 兰- (La-N) 化合物在压力下已经被探索,但它们的相位图仍然不完整.
- 寻找具有更好的性能和稳定性的高能量密度材料是一个持续的挑战.
研究的目的:
- 系统地构建La-N二进制系统的高压相位图.
- 在高压下识别和描述新型,热力学稳定的La-N化合物.
- 评估新发现的La-N相作为高能量密度材料的潜力.
主要方法:
- 利用CALYPSO方法预测高压下水晶结构.
- 运用第一原理计算来确定相稳定性和电子性质.
- 分析了结构特征,包括离子配置和协调多面体.
主要成果:
- 发现了一种新的LaN9结构 (Pm3̄对称),稳定在20-24.5GPa之间,这是第一个热力学稳定的金属九化合物.
- 确定了LaN8的新型Cm阶段,具有聚合N∞链和比以前报告的阶段更低的度.
- 计算表明,在环境条件下,LaN9和Cm LaN8可以保持它们的结构,并且与TNT和HMX相比,具有更高的爆炸性能.
结论:
- 拉纳系统拥有新的高压相,包括独特的LaN9和Cm LaN8结构.
- 电荷转移和特定的离子配置 (线性N3,无限N∞链) 是这些化合物的稳定性的关键.
- 由于其预测的稳定性和爆炸性性能,LaN9和Cm LaN8是高能量密度材料的有希望的候选者.
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