Prediction on elastic and thermal properties of defective L12–Al3Li intermetallics

The effects of Al vacancy, Li vacancy, Al anti-site and Li anti-site point defects on the elastic and thermal properties of L12–Al3Li intermetallic compound were investigated by the first-principle pseudopotential plane-wave calculations. The results show that Li anti-site and Al anti-site can easily form in L12–Al3Li. Li vacancy slightly increases hardness and the Debye temperature, whereas Li anti-site, Al anti-site, and Al vacancy impose the opposite influence. All these point defects have no obvious impact on the brittleness of L12–Al3Li. Under the Debye temperature, the specific heat of L12–Al3Li weakly decreases with the content of Li vacancy, but increases with those of Li anti-site, Li anti-site, Al anti-site, and Al vacancy.