High-Energy Density and Superhard Nitrogen-Rich B-N Compounds

Li, Yinwei; Hao, Jian; Liu, Hanyu; Lu, Siyu; Tse, John S.

doi:10.1103/PhysRevLett.115.105502

Title: High-Energy Density and Superhard Nitrogen-Rich B-N Compounds

Journal Article · Thu Sep 03 00:00:00 EDT 2015 · Physical Review Letters

DOI:https://doi.org/10.1103/PhysRevLett.115.105502· OSTI ID:1371036

Li, Yinwei ^[1]; Hao, Jian ^[2]; Liu, Hanyu ^[3]; Lu, Siyu ^[4]; Tse, John S. ^[5]

Jiangsu Normal Univ. (China); Univ. of Saskatchewan, Saskatoon, SK (Canada)
Jiangsu Normal Univ. (China)
Univ. of Saskatchewan, Saskatoon, SK (Canada); Carnegie Inst. of Washington, Washington, DC (United States)
Univ. of Saskatchewan, Saskatoon, SK (Canada)
Univ. of Saskatchewan, Saskatoon, SK (Canada); Jilin Univ., Changchun (China)

The pressure-induced transformation of diatomic nitrogen into nonmolecular polymeric phases may produce potentially useful high-energy-density materials. Here, we combine first-principles calculations with structure searching to predict a new class of nitrogen-rich boron nitrides with a stoichiometry of $B_{3} N_{5}$ that are stable or metastable relative to solid $N_{2}$ and $h$ -BN at ambient pressure. The most stable phase at ambient pressure has a layered structure ( $h {- B}_{3} N_{5}$ ) containing hexagonal $B_{3} N_{3}$ layers sandwiched with intercalated freely rotating $N_{2}$ molecules. At 15 GPa, a three-dimensional $C 22 2_{1}$ structure with single N-N bonds becomes the most stable. This pressure is much lower than that required for triple-to-single bond transformation in pure solid nitrogen (110 GPa). More importantly, $C 22 2_{1} - B_{3} N_{5}$ is metastable, and can be recovered under ambient conditions. Its energy density of $~ 3.44 kJ / g$ makes it a possible high-energy-density material. In addition, stress-strain calculations estimate a Vicker’s hardness of $~ 44 GPa$ . Structure searching reveals a new clathrate sodalitelike BN structure that is metastable under ambient conditions.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Energy Frontier Research in Extreme Environments (EFree)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE National Nuclear Security Administration (NNSA); National Natural Science Foundation of China (NSFC); National Science Foundation (NSF)

Grant/Contract Number:: SC0001057; NA-00006; SC-0001057

OSTI ID:: 1371036

Alternate ID(s):: OSTI ID: 1213943

Journal Information:: Physical Review Letters, Vol. 115, Issue 10; Related Information: EFree partners with Carnegie Institution of Washington (lead); California Institute of Technology; Colorado School of Mines; Cornell University; Lehigh University; Pennsylvania State University; ISSN 0031-9007

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 132 works

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