The electronic properties of sphalerite(110)surface bearing Fe,Mn and Cd impurities were calculated using density-functional theory,and the effects of impurities on the copper activation of sphalerite were investigate...The electronic properties of sphalerite(110)surface bearing Fe,Mn and Cd impurities were calculated using density-functional theory,and the effects of impurities on the copper activation of sphalerite were investigated.Calculated results indicate that both Fe and Mn impurities narrow the band gap of sphalerite surface and lead to the Fermi level shifting to conduction band.Impurity levels composed of Fe 3d and Mn 3d orbital appearing in band gap are beneficial to electrons transfer from the valence band to the conduction band and promote the surface conductivity and the electrochemical activity.The results show that Fe and Mn impurities cannot be replaced by Cu atom,which reduces the exchange sites(Zn)for Cu atom,hence Fe-and Mn-bearing sphalerites are hard to be activated by copper.Cd impurity has little effect on electronic structure of sphalerite surface;however,Cd atom is easily replaced by Cu atom,and this is the reason why the Cd-bearing sphalerite can be easily floated.展开更多
Functionally graded material(FGM)can tailor properties of components such as wear resistance,corrosion resistance,and functionality to enhance the overall performance.The selective laser melting(SLM)additive manufactu...Functionally graded material(FGM)can tailor properties of components such as wear resistance,corrosion resistance,and functionality to enhance the overall performance.The selective laser melting(SLM)additive manufacturing highlights the capability in manufacturing FGMs with a high geometrical complexity and manufacture flexibility.In this work,the 316L/CuSn10/18Ni300/CoCr four-type materials FGMs were fabricated using SLM.The microstructure and properties of the FGMs were investigated to reveal the effects of SLM processing parameters on the defects.A large number of microcracks were found at the 316L/CuSn10 interface,which initiated from the fusion boundary of 316L region and extended along the building direction.The elastic modulus and nano-hardness in the 18Ni300/CoCr fusion zone decreased significantly,less than those in the 18Ni300 region or the CoCr region.The iron and copper elements were well diffused in the 316L/CuSn10 fusion zone,while elements in the CuSn10/18Ni300 and the 18Ni300/CoCr fusion zones showed significantly gradient transitions.Compared with other regions,the width of the CuSn10/18Ni300 interface and the CuSn10 region expand significantly.The mechanisms of materials fusion and crack generation at the 316L/CuSn10 interface were discussed.In addition,FGM structures without macro-crack were built by only altering the deposition subsequence of 316L and CuSn10,which provides a guide for the additive manufacturing of FGM structures.展开更多
In the present research,the measurement fluctuations of mechanical properties in nanowires (NWs) are investigated by using the molecular dynamics simulation.The large numbers of simulations are performed to study the ...In the present research,the measurement fluctuations of mechanical properties in nanowires (NWs) are investigated by using the molecular dynamics simulation.The large numbers of simulations are performed to study the yield behaviors of the NWs.The results have shown that the yield behavior of the smaller diameter NW is more sensitive to the presence of vacancies,and the dispersion of the measured mechanical properties for the small scale NW is larger than that for the large scale NW.Present results have also shown that vacancies escape from the bulk to the free surfaces as a result of high stress applied at the small scale systems similar to the dislocation starvation phenomenon observed in the compression test of nano-pillars,and dislocation nucleation induced by surface defect occurs after the vacancy reaches free surface leading to lower yield strength.Moreover,the strong surface vacancy interactions at the nanoscale level are also investigated.展开更多
Applications of ZnO nanomaterials in optoelectronics are still limited due to their insufficient photoluminescence efficiency. In order to optimize the photoluminescence properties of ZnO nanorods, the UV emission of ...Applications of ZnO nanomaterials in optoelectronics are still limited due to their insufficient photoluminescence efficiency. In order to optimize the photoluminescence properties of ZnO nanorods, the UV emission of vertically aligned ZnO nanorods grown on a Si substrate, in correlation with Ga+ ion irradiation at different ion energies (0.5 keV-16 keV), was investigated in the present study. We found that the UV intensity increased rapidly with increasing Ga+ ion energy, up to its maximum around 2 keV, at which point the intensity was approximately 50 times higher than that produced by as-grown ZnO nanorods. The gentle bombardment of low-energy Ga+ ions removes defects from ZnO nanorod surfaces. The Ga+ ions, on the other hand, implant into the nanorods, resulting in compressive strain. It is believed that the perfect arrangement of the crystal lattice upon removal of surface defects and the introduction of compressive strain are two factors that contribute to the significant enhancement of UV light generation.展开更多
基金Project(50864001) supported by the National Natural Science Foundation of China
文摘The electronic properties of sphalerite(110)surface bearing Fe,Mn and Cd impurities were calculated using density-functional theory,and the effects of impurities on the copper activation of sphalerite were investigated.Calculated results indicate that both Fe and Mn impurities narrow the band gap of sphalerite surface and lead to the Fermi level shifting to conduction band.Impurity levels composed of Fe 3d and Mn 3d orbital appearing in band gap are beneficial to electrons transfer from the valence band to the conduction band and promote the surface conductivity and the electrochemical activity.The results show that Fe and Mn impurities cannot be replaced by Cu atom,which reduces the exchange sites(Zn)for Cu atom,hence Fe-and Mn-bearing sphalerites are hard to be activated by copper.Cd impurity has little effect on electronic structure of sphalerite surface;however,Cd atom is easily replaced by Cu atom,and this is the reason why the Cd-bearing sphalerite can be easily floated.
基金Project(2020B090922002)supported by Guangdong Provincial Key Field Research and Development Program,ChinaProjects(51875215,52005189)supported by the National Natural Science Foundation of ChinaProject(2019B1515120094)supported by Guangdong Provincial Basic and Applied Basic Research Fund,China。
文摘Functionally graded material(FGM)can tailor properties of components such as wear resistance,corrosion resistance,and functionality to enhance the overall performance.The selective laser melting(SLM)additive manufacturing highlights the capability in manufacturing FGMs with a high geometrical complexity and manufacture flexibility.In this work,the 316L/CuSn10/18Ni300/CoCr four-type materials FGMs were fabricated using SLM.The microstructure and properties of the FGMs were investigated to reveal the effects of SLM processing parameters on the defects.A large number of microcracks were found at the 316L/CuSn10 interface,which initiated from the fusion boundary of 316L region and extended along the building direction.The elastic modulus and nano-hardness in the 18Ni300/CoCr fusion zone decreased significantly,less than those in the 18Ni300 region or the CoCr region.The iron and copper elements were well diffused in the 316L/CuSn10 fusion zone,while elements in the CuSn10/18Ni300 and the 18Ni300/CoCr fusion zones showed significantly gradient transitions.Compared with other regions,the width of the CuSn10/18Ni300 interface and the CuSn10 region expand significantly.The mechanisms of materials fusion and crack generation at the 316L/CuSn10 interface were discussed.In addition,FGM structures without macro-crack were built by only altering the deposition subsequence of 316L and CuSn10,which provides a guide for the additive manufacturing of FGM structures.
基金supported by the National Natural Science Foundation of China (Grants Nos. 50904071,11021262,10932011 and 91116003)the Fundamental Research Funds for the Central Universities (Grant No.2010QZ01)the National Basic Research Program of China (Grant No.2012CB937500)
文摘In the present research,the measurement fluctuations of mechanical properties in nanowires (NWs) are investigated by using the molecular dynamics simulation.The large numbers of simulations are performed to study the yield behaviors of the NWs.The results have shown that the yield behavior of the smaller diameter NW is more sensitive to the presence of vacancies,and the dispersion of the measured mechanical properties for the small scale NW is larger than that for the large scale NW.Present results have also shown that vacancies escape from the bulk to the free surfaces as a result of high stress applied at the small scale systems similar to the dislocation starvation phenomenon observed in the compression test of nano-pillars,and dislocation nucleation induced by surface defect occurs after the vacancy reaches free surface leading to lower yield strength.Moreover,the strong surface vacancy interactions at the nanoscale level are also investigated.
基金This research was support by SUG (Start-up funding in NTU), Tier i (AcRF grant MOE Singapore M401992), Tier 2 (AcRF grant MOE Singapore M4020159) and the Chinese Natural Science Foundation (Grant 51271031, 60906053, 62174118 and 51308050309).
文摘Applications of ZnO nanomaterials in optoelectronics are still limited due to their insufficient photoluminescence efficiency. In order to optimize the photoluminescence properties of ZnO nanorods, the UV emission of vertically aligned ZnO nanorods grown on a Si substrate, in correlation with Ga+ ion irradiation at different ion energies (0.5 keV-16 keV), was investigated in the present study. We found that the UV intensity increased rapidly with increasing Ga+ ion energy, up to its maximum around 2 keV, at which point the intensity was approximately 50 times higher than that produced by as-grown ZnO nanorods. The gentle bombardment of low-energy Ga+ ions removes defects from ZnO nanorod surfaces. The Ga+ ions, on the other hand, implant into the nanorods, resulting in compressive strain. It is believed that the perfect arrangement of the crystal lattice upon removal of surface defects and the introduction of compressive strain are two factors that contribute to the significant enhancement of UV light generation.