Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 56, Issue -, Pages 116-121Publisher
ELSEVIER
DOI: 10.1016/j.commatsci.2012.01.005
Keywords
First-principles total energy calculations; Structural stability; Phase transition; Mechanical properties
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The structural stabilities, phase transition, and mechanical and electronic properties of MN (M = Tc, Re, Os, and Ir) with different structures were reported by means of first-principles total energy calculations. The calculations indicate that the NbO-type structure is more energetically preferred for TcN and ReN, and the Pmn2(1)-type structure is more favorable for IrN and OsN. The NbO-type ReN and TcN are stable up to 51.9 and 19.5 GPa, respectively, above which NiAs type structure becomes more energetically favorable. Both NiAs-type ReN and Pmn2(1)-type OsN exhibit excellent mechanical properties due to the strong bonding between M and N atoms, similar to TiN. The electronic structure calculation suggests that the Pmn2(1)-IrN is a semiconductor with an indirect band gap of about 0.38 eV, suggesting the potential technological applications. (C) 2012 Elsevier B. V. All rights reserved.
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