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Theoretical prediction of the electronic and thermodynamic properties of YN‐Z r N solid solutions
Author(s) -
RamírezMontes Luz,
LópezPérez William,
GonzálezGarcía Alvaro,
GonzálezHernández Rafael
Publication year - 2016
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25014
Subject(s) - thermodynamics , zirconium , debye model , solid solution , bulk modulus , lattice constant , spinodal decomposition , enthalpy , heat capacity , enthalpy of mixing , materials science , debye , chemistry , phase (matter) , metallurgy , physics , organic chemistry , diffraction , optics
In this study, the results of structural parameters, electronic structure, and thermodynamic properties of the Zr x Y 1– x N solid solutions are presented. The effect of zirconium composition on lattice constant, and bulk modulus shows nonlinear dependence on concentration. Deviations of the lattice constant from Vegard's law and deviations of the bulk modulus from linear concentration dependence were found. Our findings indicate that the Zr x Y 1– x N solid solutions are metallic for x = 0.25, 0.5, 0.75. The calculated excess mixing enthalpy is positive over the entire zirconium composition range. The positive mixing enthalpies for Zr x Y 1– x N alloys indicate the existence of miscibility gaps and spinodal decompositions. The effect of temperature on the volume, bulk modulus, Debye temperature, and the heat capacity for Zr x Y 1– x N alloys were analyzed using the quasi‐harmonic Debye model. Results show that the heat capacity is slightly sensitive to composition as temperature increases. © 2015 Wiley Periodicals, Inc.