“…By considering the condition of Be atom substituting for 1-5 Al positions in the supercell, we get a serial TiAl alloys with the Be solute of Ti 12 Al 11 Be, Ti 12 Al 10 Be 2 , Ti 12 Al 9 Be 3 , Ti 12 Al 8 Be 4 , Ti 12 Al 7 Be 5 , and the corresponding Be atomic percent is 4.17, 8.33, 12.51, 16.67 and 20.83 at.%, respectively. The max Be solute (20.83 at.%) is lower than that (29 at.%) of the newly formed compound under 0.6-3 at.% Be addition in experiment [22]. The study of large range effect of Be may help to predict or understand the property variation in the abnormal content accumulated region in the material.…”