Identification of a potential superhard compound ReCN

Fan, Xiaofeng; Li, M. M.; Singh, David J.; Jiang, Qing; Zheng, W. T.

doi:10.1016/j.jallcom.2015.01.119

Title: Identification of a potential superhard compound ReCN

Abstract

Here, we identify a new ternary compound, ReCN and characterize its properties including structural stability and indicators of hardness using first principles calculations. Furthermore, we find that there are two stable structures with space groups P63mc (HI) and P3m1 (HII), in which there are no C–C and N–N bonds. Both structures, H1 and III are elastically and dynamically stable. The electronic structures show that ReCN is a semiconductor, although the parent compounds, ReC₂ and ReN₂ are both metallic. ReCN is found to possess the outstanding mechanical properties with the large bulk modulus, shear modulus and excellent ideal strengths. Additionally, ReCN may perhaps be synthesized relatively easily because it becomes thermodynamic stable with respect to decomposition at very low pressures.

Authors:

Fan, Xiaofeng ^[1]; Li, M. M. ^[1]; Singh, David J. ^[2]; Jiang, Qing ^[1]; Zheng, W. T. ^[1]

Jilin Univ., Changchun (China)
Jilin Univ., Changchun (China); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Publication Date:: Sat Jan 24 00:00:00 EST 2015

Research Org.:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1185687

Alternate Identifier(s):: OSTI ID: 1250205

Grant/Contract Number:: AC05-00OR22725

Resource Type:: Journal Article: Accepted Manuscript

Journal Name:: Journal of Alloys and Compounds

Additional Journal Information:: Journal Volume: 631; Journal Issue: C; Journal ID: ISSN 0925-8388

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Superhard; Ideal strength; Compound ReCN

Citation Formats


                    Fan, Xiaofeng, Li, M. M., Singh, David J., Jiang, Qing, and Zheng, W. T. Identification of a potential superhard compound ReCN.  United States: N. p., 2015. 
        Web.  doi:10.1016/j.jallcom.2015.01.119.

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                    Fan, Xiaofeng, Li, M. M., Singh, David J., Jiang, Qing, & Zheng, W. T. Identification of a potential superhard compound ReCN.  United States.  https://doi.org/10.1016/j.jallcom.2015.01.119

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                    Fan, Xiaofeng, Li, M. M., Singh, David J., Jiang, Qing, and Zheng, W. T. 2015.  
        "Identification of a potential superhard compound ReCN".  United States.  https://doi.org/10.1016/j.jallcom.2015.01.119.  https://www.osti.gov/servlets/purl/1185687.

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@article{osti_1185687,

  title        = {Identification of a potential superhard compound ReCN},

  author       = {Fan, Xiaofeng and Li, M. M. and Singh, David J. and Jiang, Qing and Zheng, W. T.},

  abstractNote = {Here, we identify a new ternary compound, ReCN and characterize its properties including structural stability and indicators of hardness using first principles calculations. Furthermore, we find that there are two stable structures with space groups P63mc (HI) and P3m1 (HII), in which there are no C–C and N–N bonds. Both structures, H1 and III are elastically and dynamically stable. The electronic structures show that ReCN is a semiconductor, although the parent compounds, ReC2 and ReN2 are both metallic. ReCN is found to possess the outstanding mechanical properties with the large bulk modulus, shear modulus and excellent ideal strengths. Additionally, ReCN may perhaps be synthesized relatively easily because it becomes thermodynamic stable with respect to decomposition at very low pressures.},

  doi          = {10.1016/j.jallcom.2015.01.119},

  url          = {https://www.osti.gov/biblio/1185687},
  journal      = {Journal of Alloys and Compounds},

  issn         = {0925-8388},

  number       = C,

  volume       = 631,

  place        = {United States},

  year         = {Sat Jan 24 00:00:00 EST 2015},

  month        = {Sat Jan 24 00:00:00 EST 2015}

}

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Works referencing / citing this record:

Mechanochemical synthesis and annealing of tungsten di‐ and tetra‐boride
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Long, Ying; Wu, Zong; Zheng, Xin
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Title: Identification of a potential superhard compound ReCN

Abstract

Citation Formats

The search for novel, superhard materials journal, September 1999

Synthesis and Characterization of the Nitrides of Platinum and Iridium journal, March 2006

Synthesis and Design of Superhard Materials journal, August 2001

Transition metals and their carbides and nitrides: Trends in electronic and structural properties journal, September 1999

Synthesis of Novel Transition Metal Nitrides IrN 2 and OsN 2 journal, April 2006

Synthesis and characterization of a binary noble metal nitride journal, April 2004

Ab initio study of monoclinic iridium nitride as a high bulk modulus compound journal, March 2007

Theoretical hardness of PtN2 with pyrite structure journal, October 2006

Novel Rhenium Nitrides journal, August 2010

Thermodynamic stability and unusual strength of ultra-incompressible rhenium nitrides journal, February 2011

Osmium Diboride, An Ultra-Incompressible, Hard Material journal, May 2005

Erratum to “Ion acoustic shock waves in a relativistic electron–positron–ion plasmas” [Phys. Lett. A 373 (2009) 4164] journal, April 2010

New potential super-incompressible phase of ReN2 journal, May 2009

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Computational study of Hf, Ta, W, Re, Ir, Os and Pt pernitrides journal, August 2012

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Bulk Re 2 C: Crystal Structure, Hardness, and Ultra-incompressibility journal, December 2010

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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

From ultrasoft pseudopotentials to the projector augmented-wave method journal, January 1999

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation journal, September 1992

Generalized Gradient Approximation Made Simple journal, October 1996

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The Elastic Behaviour of a Crystalline Aggregate journal, May 1952

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Electronegativity Identification of Novel Superhard Materials journal, June 2008

Ideal Shear Strengths of fcc Aluminum and Copper journal, March 1999

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Crystal structures and elastic properties of superhard Ir N 2 and Ir N 3 from first principles journal, August 2007

Clarification of the Hashin‐Shtrikman bounds on the effective elastic moduli of polycrystals with hexagonal, trigonal, and tetragonal symmetries journal, March 1980

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Brillouin scattering in diamond journal, April 1975

Mechanical and electronic properties of 5d transition metal diborides MB2 (M=Re, W, Os, Ru) journal, April 2009

Advancements in the Search for Superhard Ultra-Incompressible Metal Borides journal, November 2009

Mechanical and electronic properties of diborides of transition 3d–5d metals from first principles: Toward search of novel ultra-incompressible and superhard materials journal, January 2012

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journal, March 2006

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journal, August 2001

Transition metals and their carbides and nitrides: Trends in electronic and structural properties
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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
journal, September 1992

Generalized Gradient Approximation Made Simple
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Ideal Shear Strengths of fcc Aluminum and Copper
journal, March 1999

The ideal strength of tungsten
journal, July 2001

Electron diffraction and the structure of α-N ₂
journal, April 1974

First-principles study of the stability of BN and C
journal, October 2001

Crystal structures and elastic properties of superhard $Ir N_{2}$ and $Ir N_{3}$ from first principles
journal, August 2007

Clarification of the Hashin‐Shtrikman bounds on the effective elastic moduli of polycrystals with hexagonal, trigonal, and tetragonal symmetries
journal, March 1980

First-principles studies of structural and electronic properties of hexagonal $B C_{5}$
journal, June 2006

Brillouin scattering in diamond
journal, April 1975

Mechanical and electronic properties of 5d transition metal diborides MB2 (M=Re, W, Os, Ru)
journal, April 2009

Advancements in the Search for Superhard Ultra-Incompressible Metal Borides
journal, November 2009

Mechanical and electronic properties of diborides of transition 3d–5d metals from first principles: Toward search of novel ultra-incompressible and superhard materials
journal, January 2012

Microscopic theory of hardness and design of novel superhard crystals
journal, July 2012

Mechanical and electronic properties of hard rhenium diboride of low elastic compressibility studied by first-principles calculation
journal, November 2007

Mechanochemical synthesis and annealing of tungsten di‐ and tetra‐boride
journal, September 2019

Electronic structure calculations for rhenium carbonitride: an extended Hückel tight-binding study
journal, October 2018

First-principle investigation of the structural, electronic, elastic, and elastic anisotropy properties and thermal stabilities of CeMg ₂ Si ₂ and Mg ₂ Si
journal, September 2019

Ab-initio study of ReCN in the bulk and as a new two dimensional material
journal, June 2017