Pressure-induced stability and polymeric nitrogen in alkaline earth metal N-rich nitrides (XN6, X = Ca, Sr and Ba): a first-principles study-Reference-Cited by-同舟云学术

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Pressure-induced stability and polymeric nitrogen in alkaline earth metal N-rich nitrides (XN6, X = Ca, Sr and Ba): a first-principles study

Published:2021 Issue:28 Volume:11 Page:17222-17228
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Liu Zhipeng¹²³⁴,Wei Shuli¹²³⁴^ORCID,Guo Yanhui¹²³⁴,Sun Haiyang¹²³⁴,Sun Hao¹²³⁴,Chang Qiang¹²³⁴,Sun Yuping¹²³⁴^ORCID

Affiliation:

1. School of Physics and Optoelectronic Engineering

2. Shandong University of Technology

3. 250049 Zibo

4. China

Abstract

The Fddd-SrN₆ structure can transform into P1̄-SrN₆, and polymerized to infinite nitrogen chain structures at P = 22 GPa. For BaN₆, the Fmmm-BaN₆ structure can transform into C2/m-BaN₆, and polymerized to N₆ ring network structure at P = 110 GPa.

Funder

Natural Science Foundation of Shandong Province

Shandong University of Technology

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2021/RA/D1RA01631H

Reference56 articles.

1. Challenges in reduction of dinitrogen by proton and electron transfer

2. Energy storage capacity of polymeric nitrogen

3. T. M.Klapötke , in High Energy Density Materials , ed. T. M. Klapötke , Springer Berlin Heidelberg , Berlin, Heidelberg , 2007 , pp. 85–121 , 10.1007/430_2007_057

4. Materials discovery at high pressures

5. Dinitromethyl, fluorodinitromethyl derivatives of RDX and HMX as high energy density materials: a computational study

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