Abstract
The phase stability, mechanical, electronic, and thermodynamic properties of In-Zr compounds have been explored using the first-principles calculation based on density functional theory (DFT). The calculated formation enthalpies show that these compounds are all thermodynamically stable. Information on electronic structure indicates that they possess metallic characteristics and there is a common hybridization between In-p and Zr-d states near the Fermi level. Elastic properties have been taken into consideration. The calculated results on the ratio of the bulk to shear modulus (B/G) validate that InZr3has the strongest deformation resistance. The increase of indium content results in the breakout of a linear decrease of the bulk modulus and Young’s modulus. The calculated theoretical hardness ofα-In3Zr is higher than the other In-Zr compounds.
Highlights
Saitovitch et al made a study on the nuclear probe Cd on In sites of intermetallic compounds of the In-Zr system [1]
All calculations were performed by first principle based on density functional theory (DFT) implemented in Cambridge sequential total energy package (CASTEP) code [6]
We have performed first-principle calculations to investigate the structural, mechanical, electronic, and thermodynamic properties of In-Zr compounds with different indium concentrations
Summary
Saitovitch et al made a study on the nuclear probe Cd on In sites of intermetallic compounds of the In-Zr system [1]. There is still short of experimental information available on the zirconium-indium system. Meschel and Kleppa studied the standard enthalpies of formation of some transition metal-indium compounds by high-temperature direct synthesis calorimetry and provided some new thermochemical data for In-Zr binary systems [4]. To the best of our knowledge, there is no systematically relevant research on the structural stability and mechanical properties of the In-Zr compounds. Indium possesses unique physical and chemical properties and has been widely applied in the fields of medicine and health, solar battery, national defense and military, aerospace, and modern information industry. The applications of indium compounds and alloys are restricted due to technical level and high cost. Fundamental investigation on indium-related materials is still a challenge
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