期刊
PHYSICAL REVIEW LETTERS
卷 102, 期 1, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.102.015503
关键词
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资金
- German Research Foundation (DFG)
- European Commission within the project NoE EXCELL [5157032]
- ONR-DURINT Program [N00014-01-0808]
To obtain a deeper understanding of the mechanism of plastic deformation and failure in superhard nanocomposites and heterostructures we studied, by means of the ab initio density functional theory, the stress-strain response and the change of the electronic structure during tensile and shear deformation of a prototype interfacial systems consisting of 1 monolayer SiN sandwiched between a few nm thick TiN layers. This shows that peak Friedel oscillations of valence charge density weaken the Ti-N interplanar bonds next to that interface, where decohesion in tension and slip in shear occurs. These results provide ways to design new, stronger and harder materials.
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