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Adhesion and mechanical properties of layered nano films TiN/ZrN and TiN/Ti/ZrN: pseudopotential simulation
被引:4
作者:
Zavodinsky, Victor G.
[1
]
Kabaldin, Yuriy G.
[2
]
机构:
[1] Russian Acad Sci, Inst Mat Sci, Khabarovsk, Russia
[2] Nizhnii Novgorod State Tech Univ, Dept Mat Sci, Nizhnii Novgorod, Russia
关键词:
Adhesion;
Young's modulus;
shear modulus;
modeling;
surface strain;
cracks;
DENSITY-FUNCTIONAL THEORY;
POLY-ATOMIC SYSTEMS;
ELECTRONIC-STRUCTURE;
MULTILAYER COATINGS;
1ST-PRINCIPLES;
DEPOSITION;
SUBSTRATE;
INTERFACE;
BEHAVIOR;
DESIGN;
D O I:
10.1080/09276440.2018.1474665
中图分类号:
TB33 [复合材料];
学科分类号:
摘要:
Energetics and mechanical properties of layered TiN/ZrN and TiN/Ti/ZrN structures are explored by means of the density functional theory and pseudopotentials. It has been shown that nitride layers of these compounds have a good adhesion each to other and especially to metallic titanium, and that leads to their stability. Young's modulus of TiN/Ti/ZrN is twice larger than that of TiN/ZrN, while their shear moduli are approximately the same. Modeling of surface expansion for TiN/ZrN and TiN/Ti/ZrN indicates that the TiN/Ti/ZrN surface is much stronger than the TiN/ZrN surface. Its break appears at twice larger deformation and at twice larger applied stress. Therefore, TiN/Ti/ZrN coatings are much steadier against formation of cracks than TiN/ZrN coatings. [GRAPHICS] .
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页码:97 / 106
页数:10
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