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Materials 2018, 11(1), 103; doi:10.3390/ma11010103

Unexpected Ground-State Structure and Mechanical Properties of Ir2Zr Intermetallic Compound

College of Physics and Optoelectronics Technology, Baoji University of Arts and Sciences, Baoji 721016, China
College of Optoelectronic Technology, Chengdu University of Information Technology, Chengdu 610225, China
Author to whom correspondence should be addressed.
Received: 12 December 2017 / Revised: 1 January 2018 / Accepted: 9 January 2018 / Published: 10 January 2018
(This article belongs to the Special Issue Density Functional Theory (DFT) Calculation of Materials Properties)
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Using an unbiased structure searching method, a new orthorhombic Cmmm structure consisting of ZrIr12 polyhedron building blocks is predicted to be the thermodynamic ground-state of stoichiometric intermetallic Ir2Zr in Ir-Zr systems. The formation enthalpy of the Cmmm structure is considerably lower than that of the previously synthesized Cu2Mg-type phase, by ~107 meV/atom, as demonstrated by the calculation of formation enthalpy. Meanwhile, the phonon dispersion calculations further confirmed the dynamical stability of Cmmm phase under ambient conditions. The mechanical properties, including elastic stability, rigidity, and incompressibility, as well as the elastic anisotropy of Cmmm-Ir2Zr intermetallic, have thus been fully determined. It is found that the predicted Cmmm phase exhibits nearly elastic isotropic and great resistance to shear deformations within the (100) crystal plane. Evidence of atomic bonding related to the structural stability for Ir2Zr were manifested by calculations of the electronic structures. View Full-Text
Keywords: first-principles calculations; ground-state structure; Ir2Zr intermetallic; mechanical properties first-principles calculations; ground-state structure; Ir2Zr intermetallic; mechanical properties

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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Zhang, M.; Cao, R.; Zhao, M.; Du, J.; Cheng, K. Unexpected Ground-State Structure and Mechanical Properties of Ir2Zr Intermetallic Compound. Materials 2018, 11, 103.

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