Effect of Zr concentration on the mechanical and thermodynamic properties of NbIr3 intermetallic compounds from theoretical estimations |
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| Authors: | Shi Shu Lu Yang |
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| Affiliation: | 1. College of Resources, Environment and Materials, Guangxi University, Nanning, People’s Republic of China;2. Guangxi Key Laboratory of Processing for Non-ferrous Metal and Featured Materials, Guangxi University, Nanning, People’s Republic of China |
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| Abstract: | ![]()
ABSTRACTThe iridium is an important metal which has excellent resistance to corrosion at high temperature. L12 intermetallic compounds i.e. Ir3Nb and Ir3Zr, with similar lattice parameters are ideal for working at high temperature. They are fully soluble due to their low lattice misfit. A first-principle investigation into the effect of doping Zr with different concentrations on the electronic structure, mechanical and thermodynamic properties of NbIr3 has been studied to prompt the development of novel high-temperature materials. Nine ZrxNb8?xIr24 compounds are carefully considered. The results show that adding Zr into these compounds can strengthen their structural stability and ductility. Nevertheless, it reduces the elastic modulus and elastic stiffness. Simultaneously, with the increase of Zr content, the thermodynamic properties of these compounds decrease. It is also found that the changes of elastic modulus are mainly attributed to the variations of bonds in these compounds. |
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| Keywords: | L12 Ir–Nb–Zr compounds mechanical properties thermodynamic properties first principles |
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