Crystalline-to-amorphous transition in Ti 1 − x Si x N solid solution and the stability of fcc SiN studied by combined ab initio density functional theory and thermodynamic calculations

摘要: Gibbs free energies of the quasibinary $\mathrm{Ti}{\mathrm{N}}_{y}\text{\ensuremath{-}}\mathrm{Si}{\mathrm{N}}_{y}$ system are constructed to study relative phase stability metastable ternary fcc(NaCl type) and amorphous ${\mathrm{Ti}}_{1\ensuremath{-}x}{\mathrm{Si}}_{x}{\mathrm{N}}_{y}$ solution phases over entire range compositions. The predicted cross point at about $x=0.20--0.24$ is supported by published results from physical vapor deposition chemical experiments. Based on calculated properties fcc-SiN phase, origin formation addressed.