Mechanical Properties of Ti_1-x-yAl_xSi_yN Nanocomposite Studied by Ab Initio

Abstract:

Using first principles calculations based on the density functional theory, we have studied the structural and mechanical properties of Ti1-xAlxN and Ti1-x-yAlxSiyN metastable phase. Focus on the calculation of the Ti1-x-yAlxSiyN the cohesive energy, mechanical constants, elastic modulus and shear modulus. These calculated values were analyzed, then we obtained that Ti1-xAlxN lattice parameter decreased after adding Si, while the cohesive energy was rising, the mechanical properties decreased, indicating that in the case of the Al content determined, the structure of Ti1-x-yAlxSiyN is more stable than Ti1-xAlxN, but the mechanical performance ,stiffness and brittleness are reduced.

• Periodical: Applied Mechanics and Materials (Volumes 155-156)
• Pages: 926-930
• DOI: https://doi.org/10.4028/www.scientific.net/AMM.155-156.926
• Online since: February 2012
• Authors: Xin Tan, Zhen Yang Xin, Xue Jie Liu, Yu Qing Li
• Keywords: Ab Initio Calculation, Mechanical Property, Titanium Aluminum Silicon Nitride

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