Title: Mechanical properties and electronic structures of the Hf–Si system: First-principles calculations
Abstract: Structural, elastic, mechanical and electronic properties of HfxSiy compounds have been investigated using the first-principles density-functional theory (DFT) within the generalized gradient approximation (GGA) for the exchange-correlation functional. The ground-state properties such as structural parameters and formation enthalpies of Hf2Si, Hf5Si3, Hf3Si2, Hf5Si4, HfSi and HfSi2 have been obtained, indicating that the stability sequence of HfxSiy compounds is HfSi2<Hf2Si<Hf5Si3<Hf3Si2<HfSi<Hf5Si4 at zero temperature and zero pressure. The independent elastic constants, bulk modulus, shear modulus, Young׳s modulus, Poisson׳s ratio and bulk modulus to shear modulus ratio of HfxSiy compounds have been calculated. The results show that HfxSiy compounds are all mechanically stable. Moreover, we show the band structures and density of states of HfxSiy compounds.
Publication Year: 2015
Publication Date: 2015-03-01
Language: en
Type: article
Indexed In: ['crossref']
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Cited By Count: 15
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