Abstract
The structural stability of the intermetallics AlTi(3), Al(2)Ti, Al(3)Ti(4) and Al(3)Ti in the Al-Ti system has been investigated using density functional theory (DFT) and density functional perturbation theory (DFPT). The calculated ground-state convex hull is in agreement with the experimental researches. Al(3)Ti(4) (hP7) is metastable at 0 K and may be stabilized as the temperature increases due to the effects of the vibration entropy. For Al(2)Ti, r-Al(2)Ti is stable at 0 K and h-Al(2)Ti is stabilized by the vibration entropy at high temperatures. Al(3)Ti (tI16) is unstable considering vibration effects and Al(3)Ti (tI8) is the most stable structure at 0 K.
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