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Structure-strength relations of distinct MoN phases from first-principles calculations

Cheng Lu1,2,* and Changfeng Chen2,†

  • 1School of Mathematics and Physics, China University of Geosciences (Wuhan), Wuhan 430074, China
  • 2Department of Physics and Astronomy, University of Nevada, Las Vegas, Nevada 89154, USA

  • *lucheng@calypso.cn
  • †chen@physics.unlv.edu
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Phys. Rev. Materials 4, 044002 – Published 15 April, 2020

DOI: https://doi.org/10.1103/PhysRevMaterials.4.044002

Abstract

Molybdenum mononitrides (MoN) exhibit superior strength and hardness among the large class of transition-metal light-element compounds, but the underlying atomistic mechanisms for their outstanding mechanical properties and the variations of those properties among various MoN phases adopting different crystal structures remain largely unexplored and require further investigation. Here we report first-principles calculations that examine the stress-strain relations of these materials, and systematically compare results under pure and indentation shear deformations. In particular, we examine the distinct bonding structures and the associated mechanical properties in four different crystal phases of MoN that have been experimentally synthesized and stabilized under various physical conditions. Our results reveal evolution patterns of bonding configurations and the resulting structural deformation modes in these MoN phases, which produce diverse stress responses and unexpected strength variations. These findings elucidate the structural and bonding characters that are responsible for the rich and distinct mechanical properties in various MoN structures, providing insights for understanding the experimentally observed phenomena and further exploring advanced superhard materials among the promising transition-metal nitrides, borides, and carbides.

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Phys. Rev. Materials 4, 044002– Published 15 April, 2020
  • Received 2 February 2020
  • Accepted 23 March 2020
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