Mechanical properties and electronic structures of the Hf–Si system: First-principles calculations

•First-principles study of physical properties of HfxSiy compounds was performed.•The stability sequence of HfxSiyHfxSiy compounds is HfSi2

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 HfxSiyHfxSiy compounds is HfSi2