Paper Title:
Structural and Mechanical Properties of Ti1-XAlxN Studied by Ab Initio
  Abstract

Ti1-xAlxN films have been shown to exhibit superior mechanical and thermal properties and are thus widely used for industrial applications. We have studied the structural and mechanical properties of fcc-TiN and fcc-Ti1-xAlxN solid solution (x=0.25 and x=0.5), using first principles calculations based on the density functional theory. These calculations provide the lattice parameter, total energy, cohesive energy, elastic constants, etc, of the TiN lattice and when Al atoms replace Ti atoms in the TiN lattice. With regard to the cohesive energy of TiN and fcc-Ti1-xAlxN, we can obtain that the fcc-Ti1-xAlxN is metastable. Via comparation and analysis, it’s shown that the lattice parameter, cohesive energy and elastic constants decrease with increasing the content of Al. However, ductile behavior is promoted by Al addition.

  Info
Periodical
Advanced Materials Research (Volumes 383-390)
Chapter
Chapter 11: Materials Behavior
Edited by
Wu Fan
Pages
3331-3337
DOI
10.4028/www.scientific.net/AMR.383-390.3331
Citation
X. Tan, Y. Q. Li, X. J. Liu, Y. H. Xie, "Structural and Mechanical Properties of Ti1-XAlxN Studied by Ab Initio", Advanced Materials Research, Vols. 383-390, pp. 3331-3337, 2012
Online since
November 2011
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Price
$32.00
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