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Mechanical strengths of silicon nitrides studied by ab initio calculations

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3 Author(s)
Zhang, R.F. ; Department of Chemistry, Technical University Munich, Lichtenbergstr. 4, D-85747 Munich, Germany ; Sheng, S.H. ; Veprek, S.

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The stress-strain relationships under tensile and shear loads are calculated for hcp(β)-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.

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Applied Physics Letters  (Volume:90 ,  Issue: 19 )