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Exploration of phase stability and low-pressure synthesis of solid nitrogen by means of atomic scake computer simulations and experiments

原子饼计算机模拟与实验探索固态氮的相稳定性及低压合成

基本信息

批准号：
16359709
负责人：
Professor Dr. Karsten Albe
金额：
--
依托单位：
Max-Planck-Institut für Chemie (Otto-Hahn-Institut)
依托单位国家：
德国
项目类别：
Research Grants
财政年份：
2005
资助国家：
德国
起止时间：
2004-12-31 至 2014-12-31
项目状态：
已结题

来源：
https://gepris.dfg.de/gepris/projekt/16359709?language=en
关键词：
Exploration phase stability low pressure

项目摘要

A new material - polymeric nitrogen has been recently created from molecular nitrogen under high compression. In this substance each atom is bonded to three nearest neighbors by single covalent bonds. This transformation to a non-molecular phase is of a fundamental interest for understanding the physics of molecular solids and the chemistry of nitrogen. Polymerized nitrogen is a thermodynamically metastable high energy density material (HEDM) that has an energy capacitance about five times higher than any of the known non-nuclear materials. Therefore it is an interesting candidate for an energy storage material. Experimentally, transitions to a non-molecular amorphous nitrogen were reported at low temperatures (about 80 K) for pressures above 180 GPa and crystals with cubic gauche structure were synthesized at high temperatures (T > 2000 K) and pressure above 110 GPa, but up to now none of these phases could be stabilized at atmospheric pressures. In this project we will systematically investigate the pressure-temperature phase stability of polymeric nitrogen and explore possible routes for the polymerization at significantly lower pressures by a combined theoretical and experimental approach. In particular, we will try to recover polymeric nitrogen to atmospheric pressure and search for catalysts that potentially can reduce the pressure of formation of polymeric nitrogen. Atomic scale computer simulations based on density functional theory and molecular dynamics using analytical potentials will guide the experimental search and help to identify thermodynamic and kinetic conditions for phase formation and phase stability.

一种新的材料-聚合氮最近已经从分子氮在高压缩下产生。在这种物质中，每个原子通过单共价键与三个最近的原子相连。这种向非分子相的转变对于理解分子固体的物理学和氮的化学具有根本意义。聚合氮是一种具有比任何已知的非核材料高约五倍的能量容量的化学亚稳态高能量密度材料（HEDM）。因此，它是储能材料的一个有趣的候选者。在实验上，在低温（约80 K）和高于180 GPa的压力下，报道了向非分子无定形氮的转变，并且在高温（T> 2000 K）和高于110 GPa的压力下合成了具有立方Gauche结构的晶体，但是到目前为止，这些相都不能在大气压下稳定。在这个项目中，我们将系统地研究聚合氮的压力-温度相稳定性，并通过理论和实验相结合的方法探索在显着较低的压力下聚合的可能途径。特别地，我们将尝试将聚合氮回收到大气压，并寻找潜在地可以降低聚合氮形成压力的催化剂。基于密度泛函理论和分子动力学分析势的原子尺度计算机模拟将指导实验研究，并有助于确定相形成和相稳定性的热力学和动力学条件。