Theoretical study of thermal conductivity, mechanical, vibrational and thermodynamical properties of Ln2Zr2O7 (Ln = La, Nd, Sm, and Eu) pyrochlore
| Autor: | A.K. Kushwaha, Shivali Chauhan, S.P. Mishra, Hamad Rahman Jappor, Rabah Khenata, M.K. Vishwakarma, S. Bin Omran |
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| Rok vydání: | 2021 |
| Předmět: |
Bulk modulus
Materials science Pyrochlore Thermodynamics 02 engineering and technology engineering.material 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Inorganic Chemistry Thermal barrier coating Shear modulus Brillouin zone symbols.namesake Thermal conductivity Materials Chemistry symbols engineering Physical and Theoretical Chemistry 0210 nano-technology Anisotropy Debye model |
| Zdroj: | Inorganic Chemistry Communications. 127:108495 |
| ISSN: | 1387-7003 |
| DOI: | 10.1016/j.inoche.2021.108495 |
| Popis: | A theoretical model has been proposed to estimate the interatomic interactions until a fourth closest neighbor, the first Brillouin zone frequencies, Debye temperature, thermal conductivity, Raman and infrared inactive and active modes ofphonon, and elastic stiffness constants and correlatedcharacteristics of the zirconium-based pyrochlore structure compounds La2Zr2O7, Nd2Zr2O7, Sm2Zr2O7 and Eu2Zr2O7. The calculated results reveal that the bulk modulus, shear modulus, thermal conductivity, Debye temperature and Young’s modulus follows the trends La2Zr2O7 → Nd2Zr2O7 → Sm2Zr2O7 → Eu2Zr2O7. Furthermore, all the examined compounds are ductile and having elastically anisotropic properties. The low thermal conductivity of these compounds demonstrates that the considered materials are promosing candidate in the coating of thermal barrier material in the aerospace field. |
| Databáze: | OpenAIRE |
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