The effect of pressure variation on the elasticity and thermodynamic properties of CaLiF3 for low birefringent lens materials |
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| Affiliation: | 1. Physics Department, University of the Punjab, Quaid-e-Azam Campus, P.O. Box 54590, Lahore, Pakistan;2. School of Science, University of Management and Technology, C-ll, Johar Town Campus, P.O. Box 54770, Lahore, Pakistan;1. Laboratoire LPR, Département de Physique, Faculté des Sciences, Université Badji Mokhtar, Annaba, Algeria;2. Laboratoire de Physique Quantique de la Matière et de la Modélisation Mathématique (LPQ3M), Université de Mascara, Mascara 29000, Algeria;3. Laboratoire d''Etude et Recherche des Etats Condensés (LEREC), Département de Physique, Faculté des Sciences, Université Badji Mokhtar, Annaba, Algeria |
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| Abstract: | 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 CaLiF3 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 (θD), and heat capacities (Cp and Cv), is also done in wide pressure and temperature ranges. |
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