Mechanical strengths of silicon nitrides studied by ab initio calculations

被引：51

作者：

Zhang, R. F. ^{[1
]}

Sheng, S. H. ^{[1
]}

Veprek, S. ^{[1
]}

机构：

[1] Tech Univ Munich, Dept Chem, D-85747 Munich, Germany

来源：

APPLIED PHYSICS LETTERS | 2007年 / 90卷 / 19期

关键词：

D O I：

10.1063/1.2737376

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

The stress-strain relationships under tensile and shear loads are calculated for hcp(beta)-Si3N4 and fcc(NaCl)-SiN by means of ab initio density functional theory. The ideal shear strengths for fcc-SiN are much lower than those for hcp-Si3N4. This is in agreement with experiments which show that the interfacial fcc-SiN can strengthen the TiN/SiN heterostructures only when its thickness is about 1-2 ML. Based on the calculated electronic density of states, the physical origin of the mechanical strengths is addressed. (C) 2007 American Institute of Physics.

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