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• W2083485193 abstract "The lattice dynamics of three polymorphs of ${text{Si}}_{3}{text{N}}_{4}$, $ensuremath{alpha}$, $ensuremath{beta}$, and $ensuremath{gamma}$ phases, has been calculated by the real space force constant method combined with first-principles calculations. The thermodynamical properties of the three phases are evaluated from the vibrational density of states. The effect of thermal volume expansion is included by quasiharmonic approximation. The volume expansivity, bulk modulus, specific heat, and Helmholtz free energy of the three phases are computed as a function of temperature. All three phases are found to be dynamically stable. $ensuremath{beta}{text{-Si}}_{3}{text{N}}_{4}$ shows lower Helmholtz free energy than $ensuremath{alpha}{text{-Si}}_{3}{text{N}}_{4}$ in the temperature range from 0 to 2000 K. In other words, $ensuremath{alpha}{text{-Si}}_{3}{text{N}}_{4}$ is not a low-temperature phase but a metastable phase under the ordinary pressure. The presence of planer ${text{N-Si}}_{3}$ units and their strong Si-N bonds in two hexagonal polymorphs, $ensuremath{alpha}$- and $ensuremath{beta}{text{-Si}}_{3}{text{N}}_{4}$, is the origin of the high-frequency phonon band at above 25 THz, which is absent in $ensuremath{gamma}{text{-Si}}_{3}{text{N}}_{4}$. It plays key roles for anisotropic local vibration of N atoms. The different temperature dependence of specific heat between $ensuremath{alpha}/ensuremath{beta}$ and $ensuremath{gamma}$ phases can also be ascribed to the structure. The transition pressure from $ensuremath{beta}$ to $ensuremath{gamma}$ phase is computed as a function of temperature. It is found to increase with the rise of temperature." @default.
• W2083485193 created "2016-06-24" @default.
• W2083485193 creator A5042843695 @default.
• W2083485193 creator A5066411265 @default.
• W2083485193 creator A5081254278 @default.
• W2083485193 date "2008-08-06" @default.
• W2083485193 modified "2023-09-25" @default.
• W2083485193 title "Lattice dynamics and thermodynamical properties of silicon nitride polymorphs" @default.
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• W2083485193 doi "https://doi.org/10.1103/physrevb.78.064104" @default.
• W2083485193 hasPublicationYear "2008" @default.
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