The properties of MgCu2and Mg2Si phases were discussed by the first-principle calculations,which include electronicstructure,structural stability and elastic properties.The calculated structural parameters tally with ...The properties of MgCu2and Mg2Si phases were discussed by the first-principle calculations,which include electronicstructure,structural stability and elastic properties.The calculated structural parameters tally with experimental and previoustheoretical data.The results of formation heat and cohesive energy indicate that MgCu2has stronger structural stability andMg2Si has stronger alloying ability.The calculated results of shear modulus G,bulk modulus B and Young^modulus E indicatethat MgCu2is ductile material and Mg2Si is brittle material with larger stiffness.The calculation results of density of state(DOS)and population analysis show that the Mg〗Si has stronger ionic bond.展开更多
The influence of pressure and temperature on the thermodynamic properties of MgCu intermetallic compound was investigated by quasi-harmonic Debye model approximation.The equation of state(EoS)parameters has performed ...The influence of pressure and temperature on the thermodynamic properties of MgCu intermetallic compound was investigated by quasi-harmonic Debye model approximation.The equation of state(EoS)parameters has performed using plane-wave pseudopotential(PW-PP)approach in the framework of the density functional theory(DFT)and the generalized gradient approximation(GGA)for the exchange-correlation functional.Our results agree well with other data of the literature.The finite temperature thermophysical properties under pressure up to 16 GPa and high temperature up to 800 K,respectively were determined.Our results of the thermophysical properties are also agree very well with other data of the literature,where for example at ambient temperature,the deviation between our obtained value(11.05 Cal mol^(−1)K^(−1))of C V,and the theoretical value(11.21 Cal mol^(−1)K^(−1))reported in the literature is only around 1.44%.The finite temperature thermophysical properties were found varied monotonically with either temperature or pressure.Compared with other materials previously studied,similar behaviors were observed.展开更多
Dealloyed ribbons with a layer of networked nanoporous structure of different pore sizes were fabricated by dealloying the as-spun Mg_(65)Cu_(25-x)Ag_(x)Y_(10)(x=0,5,10,at.%)ribbons in dilute H_(2)SO_(4) solution in o...Dealloyed ribbons with a layer of networked nanoporous structure of different pore sizes were fabricated by dealloying the as-spun Mg_(65)Cu_(25-x)Ag_(x)Y_(10)(x=0,5,10,at.%)ribbons in dilute H_(2)SO_(4) solution in order to enhance the degradation efficiency of pesticide wastewater.Compared to the as-spun ribbons,it is found that the dealloyed ribbons with the networked nanoporous structure exhibit higher degradation efficiency due to their large specific surface areas and enough active sites for the degradation process.Both the average pore sizes of the nanoporous structure and the degradation efficiency of the pesticide wastewater increase with the increase of Ag addition in the dealloyed ribbons.The maximum degradation efficiency up to 95.8%is obtained for the Mg_(65)Cu_(15)Ag_(10)Y_(10)dealloyed ribbon under the optimal conditions of pH being 3,the initial cis-cypermethrin concentration being 500 mg/L,and the dosage of dealloyed ribbon being 1.33 g/L.展开更多
基金National Natural Science Foundation of China(Nos.U1610123,51674226,51574207,51574206,51274175)International Cooperation Project of the Ministry of Science and Technology of China(No.2014DFA50320)+3 种基金Science and Technology Major Project of Shanxi Province(No.MC2016-06)International Science and Technology Cooperation Project of Shanxi Province(No.2015081041)Research Project Supported by Shanxi Scholarship Council of China.(No.2016-Key 2Transformation of Scientific and Technological Achievements Special Guide Project of Shanxi Province(No.201604D131029)
文摘The properties of MgCu2and Mg2Si phases were discussed by the first-principle calculations,which include electronicstructure,structural stability and elastic properties.The calculated structural parameters tally with experimental and previoustheoretical data.The results of formation heat and cohesive energy indicate that MgCu2has stronger structural stability andMg2Si has stronger alloying ability.The calculated results of shear modulus G,bulk modulus B and Young^modulus E indicatethat MgCu2is ductile material and Mg2Si is brittle material with larger stiffness.The calculation results of density of state(DOS)and population analysis show that the Mg〗Si has stronger ionic bond.
文摘The influence of pressure and temperature on the thermodynamic properties of MgCu intermetallic compound was investigated by quasi-harmonic Debye model approximation.The equation of state(EoS)parameters has performed using plane-wave pseudopotential(PW-PP)approach in the framework of the density functional theory(DFT)and the generalized gradient approximation(GGA)for the exchange-correlation functional.Our results agree well with other data of the literature.The finite temperature thermophysical properties under pressure up to 16 GPa and high temperature up to 800 K,respectively were determined.Our results of the thermophysical properties are also agree very well with other data of the literature,where for example at ambient temperature,the deviation between our obtained value(11.05 Cal mol^(−1)K^(−1))of C V,and the theoretical value(11.21 Cal mol^(−1)K^(−1))reported in the literature is only around 1.44%.The finite temperature thermophysical properties were found varied monotonically with either temperature or pressure.Compared with other materials previously studied,similar behaviors were observed.
基金the financial supports from State Key Laboratory of Light Alloy Casting Technology for High-end Equipmentthe Natural Science Foundation of Liaoning Province,China(No.2020-KF-14-03)the National Natural Science Foundation of China(No.51775353)。
文摘Dealloyed ribbons with a layer of networked nanoporous structure of different pore sizes were fabricated by dealloying the as-spun Mg_(65)Cu_(25-x)Ag_(x)Y_(10)(x=0,5,10,at.%)ribbons in dilute H_(2)SO_(4) solution in order to enhance the degradation efficiency of pesticide wastewater.Compared to the as-spun ribbons,it is found that the dealloyed ribbons with the networked nanoporous structure exhibit higher degradation efficiency due to their large specific surface areas and enough active sites for the degradation process.Both the average pore sizes of the nanoporous structure and the degradation efficiency of the pesticide wastewater increase with the increase of Ag addition in the dealloyed ribbons.The maximum degradation efficiency up to 95.8%is obtained for the Mg_(65)Cu_(15)Ag_(10)Y_(10)dealloyed ribbon under the optimal conditions of pH being 3,the initial cis-cypermethrin concentration being 500 mg/L,and the dosage of dealloyed ribbon being 1.33 g/L.
