四方晶系
三斜晶系
晶体结构预测
结晶学
晶体结构
材料科学
晶格能
体积模量
相(物质)
密度泛函理论
Crystal(编程语言)
从头算
相变
化学物理
化学
热力学
计算化学
复合材料
物理
有机化学
计算机科学
程序设计语言
作者
Juyi Duan,Jinquan Zhang,Meidi Wang,Libiao Tang,Yanqi Wang,Song Li,Meng Ju,Yuanyuan Jin,Chuanzhao Zhang
标识
DOI:10.1080/00268976.2024.2302047
摘要
Novel structures with high energy density could be created with the addition of transition-metal elements into polymeric nitrogen. Based on ab initio evolutionary algorithm for crystal structure prediction and first-principles calculations, we have conducted a comprehensive search on the crystal structure of RuN4 under the pressure range of 0−300 GPa and uncovered its pressure-induced phase transition. The consequences indicate that RuN4 decomposes into Ru and N2 under ambient pressure. Subsequently, RuN4 can stabilise with the triclinic P1¯-RuN4 phase at 37 GPa, which transforms into the tetragonal P4/mbm-RuN4 structure at 62 GPa. Interestingly, the P1¯-RuN4 phase contains RuN6 distorted octahedron and extended chain (N∞), while the P4/mbm-RuN4 structure is composed of RuN8 rectangles and N2 units. Mechanical property analyses have revealed that the P1¯-RuN4 and P4/mbm-RuN4 crystals possess high hardness, excellent compression resistance and strong rigidity. Intriguingly, the Vickers hardness value for the P4/mbm RuN4 phase can reach 33.50 GPa. In addition, the electronic structure calculations demonstrate both phases are metallic. Moreover, strong Ru−N and N−N covalent bonds exist in both structures. At ambient conditions, the P4/mbm RuN4 phase has an energy density of 2.81 kJ/g and a volumetric energy density of 18.70 kJ/cm3, which is considered as an excellent high-energy density material. Hence, the P4/mbm RuN4 crystal is a newly multifunctional material that possesses both high hardness and high-energy density.
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