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Title: Theoretical calculations for structural, elastic, and thermodynamic properties of RuN{sub 2} under high pressure

The structural and elastic properties of RuN{sub 2} were investigated through the first-principles calculation using generalized gradient approximation (GGA) and local density approximation (LDA) within the plane-wave pseudopotential density functional theory. The obtained equilibrium structure and mechanical properties are in excellent agreement with other theoretical results. Then we compared the elastic modulus of RuN{sub 2} with several other isomorphic noble metal nitrides. Results show that RuN{sub 2} can nearly rival with OsN{sub 2} and IrN{sub 2}, which indicate RuN{sub 2} is a potentially ultra-incompressible and hard material. By the elastic stability criteria, it is predicted that RuN{sub 2} is stable in our calculations (0–100 GPa). The calculated B/G ratios indicate that RuN{sub 2} possesses brittle nature at 0 GPa and when the pressure increases to 13.4 GPa (for LDA) or 20.8 GPa (for GGA), it begins to prone to ductility. Through the quasi-harmonic Debye model, we also investigated the thermodynamic properties of RuN{sub 2}.
Authors:
; ;  [1] ;  [1] ;  [2]
  1. College of Physics and Electronic Engineering, Sichuan Normal University, Chengdu 610101 (China)
  2. (China)
Publication Date:
OSTI Identifier:
22314539
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 116; Journal Issue: 5; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; APPROXIMATIONS; COMPARATIVE EVALUATIONS; DENSITY; DENSITY FUNCTIONAL METHOD; DUCTILITY; ELASTICITY; METALS; NITRIDES; PRESSURE RANGE GIGA PA; THERMODYNAMIC PROPERTIES; WAVE PROPAGATION