Ultra-incompressibility and high energy density of ReN 8 with infinite nitrogen chains
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Ultra-incompressibility and high energy density of ReN8 with infinite nitrogen chains Lailei Wu1,* , Pengyuan Zhou1, Yanguo Li1, Biao Wan2, Shanhu Sun3, Jinjiang Xu3, Jie Sun3,*, Bo Liao1, and Huiyang Gou4,* 1
State Key Laboratory of Metastable Materials Science and Technology, College of Material Science and Engineering, Yanshan University, Qinhuangdao 066004, Hebei, People’s Republic of China 2 Key Laboratory of Materials Physics of Ministry of Education, School of Physics and Microelectronics, Zhengzhou University, Zhengzhou 450052, People’s Republic of China 3 Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang, People’s Republic of China 4 Center for High Pressure Science and Technology Advanced Research, Beijing 100094, People’s Republic of China
Received: 9 September 2020
ABSTRACT
Accepted: 27 October 2020
Nitrogen-rich transition metal nitrides are of great interests due to the unique physical and chemical properties. Here, we perform a detailed structural investigation of ReN8 in the pressure range of 0–200 GPa via particle swarm optimization algorithm and first-principles calculations. Interestingly, four ReN8 phases are firstly revealed to be stable within 200 GPa, N2 dimers are found to be preferred in T-ReN8 at pressure lower than 15.8 GPa and the infinite N? chains become dominated in M-, T’- and M’-ReN8 at higher pressure up to 200 GPa. We find that the Young’s moduli of M- and T’-ReN8, about 850 GPa along [0.88 0 0.47] and [0 0 1] direction, are comparable to cubic BN, due to the presence of electronic accumulation in the N? chains. Furthermore, M- and T’ReN8 are found to be of high energy density of * 1.9 kJ/g (* 11.0 kJ/cm3).
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Springer Science+Business
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Handling Editor: Gregory Rutledge.
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https://doi.org/10.1007/s10853-020-05512-7
J Mater Sci
GRAPHICAL ABSTRACT Ultra-incompressibility of ReN8 in special direction due to the high electronic accumulations in the polynitrogen chains.
Introduction Transition metal nitrides (TMNs) have attracted extensive attention due to the unique physical, chemical and mechanical properties, such as high chemical stability, special magnetic behaviors, superconductivity, catalytic activity, ultra-incompressibility and high hardness [1–4]. For instance, Mn4N was identified as a ferromagnetic material with a central magnetic moment 3.5 lB [5] as early as 1960s. Subsequently, magnetic Fe4N, Fe3N and Mn3N2 were also synthesized successively [6, 7]. Superconductive NbN and MoN thin films with Tc of 16 K and 12 K were synthesized by Thakoor and Cao et al. [8, 9] In addition, good catalytic activity for hydro-denitrogenation and production of ammonia were reported for Re3N [10, 11]. Moreover, when more nitrogen atoms meet with transition metals, directional covalent bonding can be formed and the mechanical properties of TMNs can be effectively improved. Extremely high bulk modulus (360–400 GPa) was foun
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