Phase stability and decomposition products of Ti-Al-Ta-N thin films

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Abstract

Ab initio calculations of quaternary alloys were used to predict the phase stability of (Ti1-xAlx)1-y TayN. Experimental observation of a dual phase structure containing wurtzite AlN and cubic Ti1-y Tay N after thermal decomposition of sputter deposited thin films by vacuum annealing to 1400 °C is in excellent agreement with the calculated phase stabilities of the investigated compositions. We found positive mixing enthalpies for Ti1-xAlx N and Al1-y Tay N, with maximum values of 0.25 eV/atom and 0.30 eV/atom, respectively, but negative values for Ti1-y Tay N over the whole composition range. The difference in lattice parameters obtained from experiments and ab initio calculations is within ∼1%. © 2010 American Institute of Physics.

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Rachbauer, R., Holec, D., & Mayrhofer, P. H. (2010). Phase stability and decomposition products of Ti-Al-Ta-N thin films. Applied Physics Letters, 97(15). https://doi.org/10.1063/1.3495783

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