Abstract
First-principles calculations of the lattice parameter and its temperature variation for (Al), Ti, and TiAl3 are conducted based upon the linear muffin-tin orbitals method with the atomic sphere approximation in conjunction with the Debye–Grüneisen approximation and cluster variation method. The calculated lattice parameters are in close agreement with those determined by x-ray diffraction over a wide temperature spectrum except for slight deviation at low temperatures. Stress and volume changes induced by the formation of TiAl3 compound from both Al(Ti) solid solution and from interactions at (Al)/Ti interfaces are derived using the calculated lattice parameters. The effect of an external stress field on the precipitation-induced volume and stress changes is also investigated. Comparisons of the calculated stress changes in this study with experimental data taken from other work show excellent agreement. The results suggest that the stress alterations as a result of TiAl3 compound formation during annealing may raise serious reliability concern of metallizations for microelectronics.
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