First-principles study of L10Ti-Al and V-Al alloys

Electronic structure and related properties of Pd/TiAl membranes

“…Such a strong covalent bonding would give rise to the high mechanical strength of the intermetallic L1 0 TiAl phase shown in Table 1, and seems good for its support to Pd membranes. Interestingly, it should be noted that the calculated DOSs of the L1 0 TiAl phase from the present PAW method are very similar to those from the LAPW method [26].…”

“…For the L1 0 TiAl bulk, there are a lot of scientific research papers reported in the literature [24][25][26][27][28][29][30], and most of them are focused on the effects of substitutional elements on the physical properties of L1 0 TiAl. In the present study, we turn to investigate the structural stability of L1 0 TiAl.…”

Ab initio calculations of elastic constants and thermodynamic properties of γTiAl under high pressures

“…This was recently demonstrated in the study of brittle versus ductile transition in intermetallic compounds from first principles calculations [54,55]. For gTiAl, the calculated value of the R G/K is 0.619, showing the brittleness in nature, which hinders it from being used to important practical applications [56].…”

Study of effect of Mn addition on the mechanical properties of Ti2AlC/TiAl composites through first principles study and experimental investigation

“…Moreover, since the Mn addition changes the lattice parameters and the electronic structure of TiAl, which are associated with its ductility [24]. Thus, the reduced tetragonality and the changed electron structure of the TiAl matrix would also a reason for the improvement of the ductility of the composites.…”