Ductility behaviour of cubic titanium niobium nitride ternary alloy: a first-principles study

作者：Arockiasamy M L S; Sundareswari M^*; Rajagopalan M

来源：Indian Journal of Physics and Proceedings of the Indian Association for the Cultivation of Science, 2016, 90(2): 149-154.

DOI：10.1007/s12648-015-0736-2

• First-principles theory
• Density functional theory
• Elastic moduli
• Ductility
• Hardness

The ductility and hardness behaviour of NbxTi1-xN (x = 0,.25,.5,.75 and 1) ternary alloy has been studied. Bulk modulus, Young's modulus, shear modulus, Poisson's ratio and anisotropy energy have been calculated. Analysis of G/B and Cauchy's pressure shows that TiN is brittle in nature in good agreement with other theoretical results. Systematic addition of Nb with TiN shows that Nb.75Ti.25N is ductile. The charge density plot shows weak directional contours that enclose Ti and N due to the ductile behaviour of the alloy, namely Nb.75Ti.25N. The estimated hardness of Nb.75Ti.25N is 19.78 GPa, which is 70 % of hardness value of TiN (29.4 GPa) and thus addition of niobium enhances the ductility of TiN. The Debye temperature of the present alloy system is also reported.

• 出版日期2016-2