The effect of pressure variation on the elasticity and thermodynamic properties of CaLiF3 for low birefringent lens materials
| Autor: | Nazia Erum, Muhammad Azhar Iqbal |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
Birefringence
Materials science Phonon Plane wave General Physics and Astronomy Thermodynamics 02 engineering and technology Electronic structure 021001 nanoscience & nanotechnology 01 natural sciences symbols.namesake Lattice constant Brittleness 0103 physical sciences symbols Elasticity (economics) 010306 general physics 0210 nano-technology Debye model |
| Zdroj: | Chinese Journal of Physics. 56:1353-1361 |
| ISSN: | 0577-9073 |
| Popis: | In this study, the Full-Potential Linearized Augmented Plane Wave (FP-LAPW) method is employed to calculate the effect of pressure variation (0–50 GPa) on the electronic structure, elastic parameters, mechanical durability, and thermodynamic aspects of calcium based CaLiF 3 in combination with the Quasi-harmonic Debye model where the phonon effects are considered. A prominent decrease in the value of the lattice constant and the bond lengths is observed with an increase in pressure. The significant influence of pressure on a wide range of elastic parameters and their related mechanical properties has been discussed in detail to utilize this material in low birefringence lens fabrication technology. The transition from brittle to ductile behavior is also observed with an increase in pressure. Moreover, a successful prediction of the important thermodynamic aspects, such as the volume expansion coefficient (α), Debye temperature (θ D ), and heat capacities (C p and C v ), is also done in wide pressure and temperature ranges. |
| Databáze: | OpenAIRE |
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