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• HfxSiyHfxSiy compounds considered in our paper are all mechanically stable.
• All HfxSiyHfxSiy compounds considered in our paper are metallic.

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