In this paper, we proposed a five-zone model to predict the elastic modulus of particulate reinforced metal matrix composite. We simplified the calculation by ignoring structural parameters including particulate shape...In this paper, we proposed a five-zone model to predict the elastic modulus of particulate reinforced metal matrix composite. We simplified the calculation by ignoring structural parameters including particulate shape, arrangement pattern and dimensional variance mode which have no obvious influence on the elastic modulus of a composite, and improved the precision of the method by stressing the interaction of interfaces with pariculates and maxtrix of the composite. The five- zone model can reflect effects of interface modulus on elastic modulus of composite. It overcomes limitations of expressions of rigidity mixed law and flexibility mixed law. The original idea of five zone model is to put forward the particulate/interface interactive zone and matrix/interface interactive zone. By organically integrating the rigidity mixed law and flexibility mixed law, the model can predict the engineering elastic constant of a composite effectively.展开更多
Theoretical study on the supramolecular complexes formed between boron-doped het- erofullerene （C59B） and zinc porphine （ZnF）, namely C59B-ZnP and its anion species C59B-ZnP, was performed by density functional th...Theoretical study on the supramolecular complexes formed between boron-doped het- erofullerene （C59B） and zinc porphine （ZnF）, namely C59B-ZnP and its anion species C59B-ZnP, was performed by density functional theory calculation at wB97XD/6-31G（d） level. Strong interaction between porphyrin and heterofullerene moiety was predicted for these complexes based on geometry and electronic structure analysis. Especially, pseudobonding interaction occurring between the B atom of fullerene and the N atom of porphyrin was predicted to occur in C59B-ZnP complex, but be broken in C59B-ZnP complex. Time-dependent density functional theory calculation manifests the redshift of electron absorption for ZnP upon the interaction with heterofullerene.展开更多
基金Funded by Academician Foundation of Chongqing Project (2002-6285).
文摘In this paper, we proposed a five-zone model to predict the elastic modulus of particulate reinforced metal matrix composite. We simplified the calculation by ignoring structural parameters including particulate shape, arrangement pattern and dimensional variance mode which have no obvious influence on the elastic modulus of a composite, and improved the precision of the method by stressing the interaction of interfaces with pariculates and maxtrix of the composite. The five- zone model can reflect effects of interface modulus on elastic modulus of composite. It overcomes limitations of expressions of rigidity mixed law and flexibility mixed law. The original idea of five zone model is to put forward the particulate/interface interactive zone and matrix/interface interactive zone. By organically integrating the rigidity mixed law and flexibility mixed law, the model can predict the engineering elastic constant of a composite effectively.
文摘Theoretical study on the supramolecular complexes formed between boron-doped het- erofullerene （C59B） and zinc porphine （ZnF）, namely C59B-ZnP and its anion species C59B-ZnP, was performed by density functional theory calculation at wB97XD/6-31G（d） level. Strong interaction between porphyrin and heterofullerene moiety was predicted for these complexes based on geometry and electronic structure analysis. Especially, pseudobonding interaction occurring between the B atom of fullerene and the N atom of porphyrin was predicted to occur in C59B-ZnP complex, but be broken in C59B-ZnP complex. Time-dependent density functional theory calculation manifests the redshift of electron absorption for ZnP upon the interaction with heterofullerene.
