Physical Review B
The effect of W on the structural stability of TiAl intermetallic systems and the site preference of W in B2 and L1(0) TiAl were studied based on first-principles calculations. It was found find that about 15 at. % W addition, in good agreement with experiment, is required to stabilize the B2 structure in a TiAl base alloy. W was predicted to occupy Al sites in the B2 phase, but Ti sites in the L1(0) phase. The B2-stabilizing effect of W and its site preference can be explained perfectly on the basis of the pseudogap effect and the strong covalent W-Ti bonding. The strong W-Ti bonding pairs are maximized when W occupies Al sites in B2 TiAl. But when W occupies Al sites in L1(0) TiAl, the W-Ti bonding is weakened by the existence of Al in the alternating (002) plane, which can, however, strengthen the in-plane W-Ti bonding when W occupies Ti sites.
关键词:
gamma-titanium aluminides;electronic-structure;microstructure;deformation;systems;alloys
