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预测新型四价金属五酸盐与无效应的预测

Jianan Yuan¹, Ding Chi¹, Beatriz H Cogollo-Olivo²

¹National Laboratory of Solid State Microstructures, School of Physics and Collaborative Innovation Center of Advanced Microstructures, Nanjing University, Nanjing 210093, China.

Fundamental research

|December 30, 2024

概括

发现了基于和的五酸盐的新型高能量密度材料 (HEDM). 这些新型化合物具有高能量密度和稳定性,为先进的能源应用提供了潜力.

科学领域:

材料科学材料科学材料科学
计算化学的计算化学
能量材料能量材料

背景情况:

五酸盐盐被探索为高能量密度材料 (HEDM).
以前的研究集中在各种金属酸化合物上.
四价金属稳定型五酸盐的探索仍然是一个活跃的领域.

研究的目的:

预测和描述由四价 (Ti) 和 (Zr) 稳定的新型五酸盐.
调查这些预测化合物的结构,能量和动态特性.
评估它们作为高能量密度材料的潜力.

主要方法:

机器学习加速了结构搜索.
对于结构,能量和动态稳定的初始计算.
无和音声频谱计算. 没有和音声频谱计算.
一开始的分子动态模拟.
水晶轨道汉密尔顿人口和减少密度梯度分析.
分子轨道理论用于芳香性调查.

主要成果:

通过计算预测了四种新的五酸盐 (Ti-N和Zr-N).
确定了地面状态结构 (空间组 *P4/mcc*) 和高压阶段 (*I*-4).
在中等压力下 (46.8 GPa TiN,38.7 GPa ZrN) 证实了能量稳定性.
通过声计算证明了动态稳定性.
在有限的温度下保持N5环的完整性.
预测了高能量密度,爆炸速度和压力,超过了HMX.

结论:

预测的Ti-N和Zr-N五酸盐化合物是有希望的高能量密度材料.
这些材料具有良好的结构和动态稳定性.
这一发现扩大了已知的五酸盐化合物家族,并指导了未来的实验合成.

关键词:

预测晶体结构的预测第一个原则计算计算.具有高能量密度的材料.高压的高压的高压.五酸盐盐是五酸盐的盐.聚合物的聚合物.

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