Electronic band structure,stability, structural,and elastic properties of IrTi alloys |
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Authors: | Wen-Zhou Chen Qian Li Zhen-Yi Jiang Xiao-dong Zhang Liang Si Li-Sha Li Rui Wu |
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Affiliation: | 1. Institute of Modern Physics, Northwest University, Xi''an 710069, PR China;2. Department of Physics, Northwest University, Xi''an 710069, PR China |
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Abstract: | The structural properties and mechanical stabilities of B2-IrTi have been investigated using first-principle calculations. The elastic constants calculations indicate that the B2-IrTi is unstable to external strain and the softening of C11−C12 triggers the B2-IrTi (cubic) to L10-IrTi (tetragonal) phase transformation. Detailed electronic structure analysis revealed a Jahn–Teller-type band split that could be responsible for elastic softening and structure phase transition. The cubic–tetragonal transition is accompanied by a reduction in the density of states (DOS) at the Fermi level and the d-DOS of Ti at Fermi level plays a decisive role in destabilizing the B2-IrTi phase. |
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Keywords: | Alloys Density functional theory Electronic structure Elastic properties |
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