The fatigue performance of a workpiece depends on its surface quality.In traditional fatigue life prediction,the effect of surface quality is commonly accounted for by using empirical correction factors,which is impre...The fatigue performance of a workpiece depends on its surface quality.In traditional fatigue life prediction,the effect of surface quality is commonly accounted for by using empirical correction factors,which is imprecise when safety is of great concern.For surface quality,the surface topography is an important parameter,which introduces stress concentration that reduces the fatigue life.It is not feasible to test the stress concentration of different surface topographies.On the one hand,it is time-consuming and high-cost,and on the other hand,it cannot reflect the general statistical characteristics.With the help of surface reconstruction technology and interpolation method,a more efficient and economic approach is proposed,where FE simulation of workpiece with the reconstructed surface topography is used as a foundation for fatigue life prediction.The relationship between surface roughness(Sa)and fatigue life of the workpiece is studied with the proposed approach.展开更多
Controlling catalytic activities through surface strain engineering remains a hot topic in electrocatalysis studies.Herein,ab initio molecular dynamics(AIMD)simulation associated with free energy sampling technology w...Controlling catalytic activities through surface strain engineering remains a hot topic in electrocatalysis studies.Herein,ab initio molecular dynamics(AIMD)simulation associated with free energy sampling technology were performed to study the energetics of the key step of producing C2 products in electrocatalytic reduction of CO or CO_(2),i.e.CO dimerization,on strained Cu(100)with an explicit aqueous solvent model.It is worth mentioning that when compressive strain reaches a certain extent,the surface of Cu(100)will undergo reconstruction.We showed that,from tensile to compressive strain,the free energy barrier of CO dimerization decreased,suggesting that the activity of CO dimerization increases.It was also found that some of the reconstructed surfaces showing the lowest free energy barriers but might be less stable can be stabilized in the presence of adsorbed O or CO.Upon detailed quantitative analysis on the charges of surface Cu atoms,we found that the free energy barriers were strongly correlated with the charge of Cu atoms where the OCCO intermediate adsorbs.When the surfaces structures of Cu(100)were altered under compressive strain,the electronic structure of surface Cu atoms was monitored and thus the activity of electrocatalytic CO dimerization can be tuned.展开更多
基金Projects(51535012,U1604255)supported by the National Natural Science Foundation of ChinaProject(2016JC2001)supported by the Key Research and Development Project of Hunan Province,China
文摘The fatigue performance of a workpiece depends on its surface quality.In traditional fatigue life prediction,the effect of surface quality is commonly accounted for by using empirical correction factors,which is imprecise when safety is of great concern.For surface quality,the surface topography is an important parameter,which introduces stress concentration that reduces the fatigue life.It is not feasible to test the stress concentration of different surface topographies.On the one hand,it is time-consuming and high-cost,and on the other hand,it cannot reflect the general statistical characteristics.With the help of surface reconstruction technology and interpolation method,a more efficient and economic approach is proposed,where FE simulation of workpiece with the reconstructed surface topography is used as a foundation for fatigue life prediction.The relationship between surface roughness(Sa)and fatigue life of the workpiece is studied with the proposed approach.
文摘Controlling catalytic activities through surface strain engineering remains a hot topic in electrocatalysis studies.Herein,ab initio molecular dynamics(AIMD)simulation associated with free energy sampling technology were performed to study the energetics of the key step of producing C2 products in electrocatalytic reduction of CO or CO_(2),i.e.CO dimerization,on strained Cu(100)with an explicit aqueous solvent model.It is worth mentioning that when compressive strain reaches a certain extent,the surface of Cu(100)will undergo reconstruction.We showed that,from tensile to compressive strain,the free energy barrier of CO dimerization decreased,suggesting that the activity of CO dimerization increases.It was also found that some of the reconstructed surfaces showing the lowest free energy barriers but might be less stable can be stabilized in the presence of adsorbed O or CO.Upon detailed quantitative analysis on the charges of surface Cu atoms,we found that the free energy barriers were strongly correlated with the charge of Cu atoms where the OCCO intermediate adsorbs.When the surfaces structures of Cu(100)were altered under compressive strain,the electronic structure of surface Cu atoms was monitored and thus the activity of electrocatalytic CO dimerization can be tuned.
