Abstract
A six-parameter bond-bending force constant model is used to calculate the zone-center (Γ = 0) Raman and infrared phonon mode frequencies, elastic constants and related properties, the Debye temperatures, and sound velocities along high-symmetry directions for A2SiO4 (A = Mg, Fe, Ni, and Co) spinels. The main outcomes of the calculations are that the interactions between Si and O atoms (first-neighbor interaction) are stronger than those between A and Oatoms (A = Mg, Fe, Ni, and Co) (second-neighbor interaction). The elastic constants C11, C12, and C44 decrease in the order Mg > Fe > Ni > Co. The calculated bulk modulus, Poisson's ratio, and anisotropy decrease in the sequence Fe2SiO4 → Ni2SiO4 → Co2SiO4 → Mg2SiO4. On comparison, we find overall good agreement with the available experimental and previously calculated data.
| Original language | English |
|---|---|
| Pages (from-to) | 167-172 |
| Number of pages | 6 |
| Journal | Journal of Physics and Chemistry of Solids |
| Volume | 117 |
| DOIs | |
| Publication status | Published - Jun 2018 |
| Externally published | Yes |
Keywords
- Elastic constants
- Silicate spinels
- Sound velocities
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