| Autor: |
Kawana, Soichiro, Hirata, Kenji, Fujio, Yuki, Uchiyama, Tomoki, Xu, Chao‐Nan |
| Předmět: |
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| Zdroj: |
Advanced Theory & Simulations; Sep2024, Vol. 7 Issue 9, p1-8, 8p |
| Abstrakt: |
In this study, the elastic properties of the newly discovered mechanoluminescence (ML) material LixZn1−xO:Nd3+ are investigated by first‐principles calculations. The elastic properties such as Young's modulus, bulk modulus, and shear modulus are calculated from the elastic tensor. As a result of investigating the phase stability of LixZn1−xO:Nd3+, it indicates that the wurtzite ZnO phase is stable in the Li additive range of 0 ≤ x ≤ 0.44, and an excess addition caused a structural transition to the h‐BN structure. Besides, elastic properties, such as Young's modulus, bulk modulus, and shear modulus of LixZn1−xO:Nd3+ are decreased with increasing Li concentration in the examined range of 0 ≤ x ≤ 0.44. Furthermore, it reveals from bonding analysis between cation and anion that the bonding strength of Li─O bonding for the covalent bonding is weaker than that of Zn─O bonding. The elastic softening derives from atomic interaction in the covalent bonding. Therefore, it concludes that elastic softening is promoted by the increase in Li─O bonding with weak covalent bonding as the Li concentration increases. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
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