Mechanical stability of possible structures of PtN investigated using first-principles calculations
Shilpee PatilDepartment of Mechanical Engineering, The University of Toledo, Toledo, Ohio 43606, USAS. V. KhareDepartment of Physics and Astronomy, The University of Toledo, Toledo, Ohio 43606, USABlair TuttleSchool of Science, Behrend College, Penn State University at Erie, Pennsylvania 16513, USAJ. K. BordingCenter for Functional Nanomaterials, Brookhaven National Lab, Upton, New York 11973, USASuneel KodambakaIBM Research Division, T.J. Watson Research Center, Yorktown Heights, New York 10598, USA
2006en
ABI
Annotatsiya
We report an ab initio study of the mechanical stability of platinum nitride (PtN), in four different crystal structures, the rock salt (rs-PtN), zinc-blende (zb-PtN), cooperite, and a face-centered orthorhombic phase. Of these phases only the rs-PtN phase is found to be stable and has the highest bulk modulus $B=284\phantom{\rule{0.3em}{0ex}}\mathrm{GPa}$. Its electronic density of states shows no band gap making it metallic. The zb-PtN phase does not stabilize or harden by the nitrogen vacancies investigated in this study. Therefore, the experimental observation of super hardness in PtN remains a puzzle.
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