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Study the mechanical and magnetic properties of transition metal (M) nitrides in the cubic M4N structure using the first principle

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Abstract

We study the mechanical properties of twenty-eight transition metal (M) nitrides (TMNs) in metal-rich cubic M4N using the density functional theory [1]. We have computed lattice parameters, elastic constants, magnetic moments, formation energies, Debye temperature and Bader charge transfer. Our calculations indicate that all M4N-type nitrides except V4N, Nb4N, and Pt4N are mechanically stable. All Group 7 TMNs in the M4N structure are found to have high Vickers hardness values with the highest being 24.3 GPa for Re4N. Our computed lattice constants and magnetic dipole moments for Mn4N and Fe4N are consistent with their measured values. Spin-polarized computations reduce the hardness of some magnetic compounds like Mn4N and Fe4N. The hybridization of metal d and nitrogen 2p orbitals is found to be the key factor in determining mechanical stability and hardness in these compounds. In contrast, iconicity, as computed by Bader charge transfer, does not correlate with hardness. Our comprehensive database for binary M4N nitrides offers wide possibilities for experimental synthesis of such materials with desirable physical properties for the hard-coatings application. [1] V. Adhikari et. al., Journal of Physics and Chemistry of Solids, 120, 197, 2018

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Authors

  • Indiras Khatri

    University of Toledo

  • Clemens Winkelmann

    University of Michigan, Department of Physics \& Astronomy, Michigan State University; CREATE for STEM Institute, Department of Physics \& Astronomy, Michigan State University, Kettering University, Kent State University - Physics, Kent State University - Chemistry, Institute for Physics, Martin-Luther-Universitaet, Halle, Germany, Institute for Quantum Science and Engineering, Department of Physics and Astronomy, Texas A&M University, College Station, TX 77843, USA, IPG Photonics, 50 Old Webster Rd., Oxford, MA 01540, OptiGrate, 562 S. Econ Circle, Oviedo, FL 32765, Northrop Grumman Synoptics, 1201 Continental Blvd., Charlotte, NC 28273, University of Toledo, The University of Toledo, Toledo, OH, Case Western Reserve University, Clarkson University, Univ of Dayton, Australian Ntl Univ, U.S. Army Combat Capabilities Dev Command - Armament Ctr, Wayne State University, The University of Akron, Institute of Physics, University of Belgrade, University of Wisconsin Oshkosh, Néel Institute, Grenoble, France

  • Clemens Winkelmann

    University of Michigan, Department of Physics \& Astronomy, Michigan State University; CREATE for STEM Institute, Department of Physics \& Astronomy, Michigan State University, Kettering University, Kent State University - Physics, Kent State University - Chemistry, Institute for Physics, Martin-Luther-Universitaet, Halle, Germany, Institute for Quantum Science and Engineering, Department of Physics and Astronomy, Texas A&M University, College Station, TX 77843, USA, IPG Photonics, 50 Old Webster Rd., Oxford, MA 01540, OptiGrate, 562 S. Econ Circle, Oviedo, FL 32765, Northrop Grumman Synoptics, 1201 Continental Blvd., Charlotte, NC 28273, University of Toledo, The University of Toledo, Toledo, OH, Case Western Reserve University, Clarkson University, Univ of Dayton, Australian Ntl Univ, U.S. Army Combat Capabilities Dev Command - Armament Ctr, Wayne State University, The University of Akron, Institute of Physics, University of Belgrade, University of Wisconsin Oshkosh, Néel Institute, Grenoble, France