First principles studies of ideal strength and bonding nature of AlN polymorphs in comparison to TiN

The stress-strain relationships under tensile and shear loads and bonding nature of fcc (rocksalt)-, hcp (wurtzite)-AlN, and fcc (rocksalt)-TiN are calculated by first principles method. Compared to fcc-TiN, fcc-AlN shows similar anisotropy of tensile strengths, but lower shear strength is found in both AlN polymorphs. Based on the calculated electronic density of states, bonding nature for both AlN polymorphs is discussed. The hardness enhancement in TiN∕AlN heterostructures and nanocomposites cannot be attributed to the difference of the ideal strength and bonding nature between fcc-AlN and hcp-AlN, but to the formation of semicoherent fcc-TiN/fcc-AlN interface.

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