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

R. F. Zhang; S. H. Sheng; S. Veprek

doi:10.1063/1.2759265

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

R. F. Zhang^*
, S. H. Sheng
, S. Veprek

^*Corresponding author for this work

Technical University of Munich

Research output: Contribution to journal › Article › peer-review

77 Scopus citations

Abstract

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 TiNAlN 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.

Original language	English
Article number	031906
Journal	Applied Physics Letters
Volume	91
Issue number	3
DOIs	https://doi.org/10.1063/1.2759265
State	Published - 2007
Externally published	Yes

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title = "First principles studies of ideal strength and bonding nature of AlN polymorphs in comparison to TiN",

abstract = "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 TiNAlN 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.",

author = "Zhang, \{R. F.\} and Sheng, \{S. H.\} and S. Veprek",

year = "2007",

doi = "10.1063/1.2759265",

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volume = "91",

journal = "Applied Physics Letters",

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T1 - First principles studies of ideal strength and bonding nature of AlN polymorphs in comparison to TiN

AU - Zhang, R. F.

AU - Sheng, S. H.

AU - Veprek, S.

PY - 2007

Y1 - 2007

N2 - 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 TiNAlN 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.

AB - 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 TiNAlN 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.

UR - https://www.scopus.com/pages/publications/34547211775

U2 - 10.1063/1.2759265

DO - 10.1063/1.2759265

M3 - 文章

AN - SCOPUS:34547211775

SN - 0003-6951

VL - 91

JO - Applied Physics Letters

JF - Applied Physics Letters

IS - 3

M1 - 031906

ER -

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

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