The thermodynamic properties, mechanical, ideal tensile strength, fracture toughness, anisotropy and electronic properties of Zr2Si, Zr3Si2, ZrSi2, Zr5Si3 α-ZrSi and β-ZrSi are studied by using the first principles. The results indicate that the six Zr-Si compounds satisfied with the structural stability. The elastic constants indicate that the six compounds satisfied with the mechanical stability criteria. The values of the ideal tensile strength were calculated for Zr-Si intermetallics. It is worth noting that β-ZrSi has the highest values of three elastic moduli among the six Zr-Si intermetallics, while ZrSi2 has the lowest values for three moduli. The Poisson's ratio indicates that six intermetallics are all brittle. The order of hardness is: Zr2Si > β-ZrSi > Zr5Si3 > ZrSi2 > Zr3Si2 > α-ZrSi. The fracture toughness of Zr5Si3 is the largest and ZrSi2 is the smallest. α- ZrSi has the best damage tolerance. The elastic anisotropy index, surface structures and projections indicate that six intermetallics are elastic anisotropy. Meanwhile, the elastic anisotropy is further explained by the sound velocity along the different directions. Debye temperature further confirmed the reason why ZrSi2 has the maximum hardness. Moreover, the electronic structures explain the mechanical properties.
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