First-principles study of optical, elastic anisotropic and thermodynamic properties of TiN under high temperature and high pressure
The optical, elastic anisotropic and thermodynamic properties of TiN in the NaCl (B1) structure are analyzed in detail in the temperature range from 0 to 2000 K and the pressure range from 0 to 20 GPa. From the calculated dielectric constants, a first order isostructural phase transition between 2...
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| Datum: | 2017 |
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| Hauptverfasser: | , , , , |
| Format: | Artikel |
| Sprache: | English |
| Veröffentlicht: |
Інститут фізики конденсованих систем НАН України
2017
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| Schriftenreihe: | Condensed Matter Physics |
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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Zitieren: | First-principles study of optical, elastic anisotropic and thermodynamic properties of TiN under high temperature and high pressure / R. Yang, C. Zhu, Q. Wei, K. Xiao, Z. Du // Condensed Matter Physics. — 2017. — Т. 20, № 2. — С. 23601: 1–10 . — Бібліогр.: 28 назв. — англ. |
Institution
Digital Library of Periodicals of National Academy of Sciences of Ukraine| Zusammenfassung: | The optical, elastic anisotropic and thermodynamic properties of TiN in the NaCl (B1) structure are analyzed in
detail in the temperature range from 0 to 2000 K and the pressure range from 0 to 20 GPa. From the calculated
dielectric constants, a first order isostructural phase transition between 29 and 30 GPa is found for TiN. The absorption spectra exhibit high values ranging from the far infrared region to the ultra-violet one. The anisotropy
value of Young’s modulus of TiN is smaller than that of c-BN at 0 GPa and the anisotropy of TiN clearly increases
with an increase of pressure. The effects of pressure and temperature on the bulk modulus, Grüneisen parameter, Gibbs free energy, and Debye temperature are significant. The Grüneisen parameter of TiN is much larger
than that of c-BN. At temperatures below 1000 K, TiN’s heat capacity is much larger than that of c-BN. |
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