24^(th)~26^(th) April, 2018 Shanghai Guoman Hotel,Shanghai,China Organizers China Cleaning Industry Association (CCIA)China Research Institute of Daily Chemical Industry (RIDCI)Contractors China Information Center of ...24^(th)~26^(th) April, 2018 Shanghai Guoman Hotel,Shanghai,China Organizers China Cleaning Industry Association (CCIA)China Research Institute of Daily Chemical Industry (RIDCI)Contractors China Information Center of Daily Chemical Industry National Productivity Promotion Center of Surfactant and Detergent National Cleaning Products Quality Supervision and Testing展开更多
Nonlinear optical(NLO)materials have been applied in many high technology fields.In this work,the firstprinciples high-throughput screening pipeline(FHSP)has been used for searching NLO materials from the silicate sys...Nonlinear optical(NLO)materials have been applied in many high technology fields.In this work,the firstprinciples high-throughput screening pipeline(FHSP)has been used for searching NLO materials from the silicate system.253 silicates collected in the Inorganic Crystal Structural Database(ICSD)have been successfully calculated.Among them,8 crystals were screened out after two-step evaluation.Finally,3 compounds were selected for synthesis after comprehensive investigation.The SHG intensities tested using the Kurtz–Perry method of KNbSi_(2)O_(7),PbZnSiO_(4),and Na_(2)TiSiO_(5)are 6.7,2.9,and 2.8 times that of KDP,respectively.Their UV absorption edges are 243 nm,276 nm,and 280 nm,respectively.This work provides a full view of silicates as NLO materials and obtains excellent candidates for the next step of development.展开更多
In this work,a machine learning(ML)model was created to predict intrinsic hardness of various compounds using their crystal chemistry.For this purpose,an initial dataset,containing the hardness values of 270 compounds...In this work,a machine learning(ML)model was created to predict intrinsic hardness of various compounds using their crystal chemistry.For this purpose,an initial dataset,containing the hardness values of 270 compounds and counterpart applied loads,was employed in the learning process.Based on various features generated using crystal information,an ML model,with a high accuracy(R^(2)=0.942),was built using extreme gradient boosting(XGB)algorithm.Experimental validations conducted by hardness measurements of various compounds,including MSi_(2)(M=Nb,Ce,V,and Ta),Al_(2)O_(3),and FeB_(4),showed that the XGB model was able to reproduce load-dependent hardness behaviors of these compounds.In addition,this model was also used to predict the behavior based on prototype crystal structures that are randomly substituted with elements.展开更多
文摘24^(th)~26^(th) April, 2018 Shanghai Guoman Hotel,Shanghai,China Organizers China Cleaning Industry Association (CCIA)China Research Institute of Daily Chemical Industry (RIDCI)Contractors China Information Center of Daily Chemical Industry National Productivity Promotion Center of Surfactant and Detergent National Cleaning Products Quality Supervision and Testing
基金supported by the National Natural Science Foundation of China(grant No.52072109,21975062,and 22101069)the Science and Technology Project of Hebei Education Department(grant No.BJK2023029 and QN2023234).
文摘Nonlinear optical(NLO)materials have been applied in many high technology fields.In this work,the firstprinciples high-throughput screening pipeline(FHSP)has been used for searching NLO materials from the silicate system.253 silicates collected in the Inorganic Crystal Structural Database(ICSD)have been successfully calculated.Among them,8 crystals were screened out after two-step evaluation.Finally,3 compounds were selected for synthesis after comprehensive investigation.The SHG intensities tested using the Kurtz–Perry method of KNbSi_(2)O_(7),PbZnSiO_(4),and Na_(2)TiSiO_(5)are 6.7,2.9,and 2.8 times that of KDP,respectively.Their UV absorption edges are 243 nm,276 nm,and 280 nm,respectively.This work provides a full view of silicates as NLO materials and obtains excellent candidates for the next step of development.
基金This research was supported by National Research Foundation(NRF)of South Korea(2020R1A2C1004720).
文摘In this work,a machine learning(ML)model was created to predict intrinsic hardness of various compounds using their crystal chemistry.For this purpose,an initial dataset,containing the hardness values of 270 compounds and counterpart applied loads,was employed in the learning process.Based on various features generated using crystal information,an ML model,with a high accuracy(R^(2)=0.942),was built using extreme gradient boosting(XGB)algorithm.Experimental validations conducted by hardness measurements of various compounds,including MSi_(2)(M=Nb,Ce,V,and Ta),Al_(2)O_(3),and FeB_(4),showed that the XGB model was able to reproduce load-dependent hardness behaviors of these compounds.In addition,this model was also used to predict the behavior based on prototype crystal structures that are randomly substituted with elements.
