In the present work,seven Mg-Zn-Ag alloys with the nominal composition of Mg_(96-x)Zn_(x)Ag_(4)(x=17,20,23,26,29,32,35 in at.%)were prepared by induction melting and single-roller melt-spinning.The X-ray diffraction(X...In the present work,seven Mg-Zn-Ag alloys with the nominal composition of Mg_(96-x)Zn_(x)Ag_(4)(x=17,20,23,26,29,32,35 in at.%)were prepared by induction melting and single-roller melt-spinning.The X-ray diffraction(XRD)analyses indicate the metallic glasses with three composition of Mg_(73)Zn_(23)Ag_(4),Mg_(70)Zn_(26)Ag_(4),and Mg_(67)Zn_(29)Ag_(4)were obtained successfully.The differential scanning calorimetry(DSC)measurement was used to obtain the characteristic temperature of Mg-Zn-Ag metallic glasses for the glass-forming ability analysis.The maximum glass transition temperature(Trg)was found to be 0.525 with a composition close to Mg_(67)Zn_(29)Ag_(4),which results in the best glass-forming ability.Moreover,the immersion test in simulated body fluid(SBF)demonstrate the relative homogeneous corrosion behavior of the Mg-Zn-Ag metallic glasses.The corrosion rate of Mg-Zn-Ag metallic glasses in SBF solution decreases with the increase of Zn content.The sample Mg_(67)Zn_(29)Ag_(4)has the lowest corrosion rate of 0.19mm/yr,which could meet the clinical application requirement well.The in vitro cell experiments show that the Madin-Darby canine kidney(MDCK)cells cultured in sample Mg_(67)Zn_(29)Ag_(4)and its extraction medium have higher activity.However,the Mg-Zn-Ag metallic glasses exhibit obvious inhibitory effect on human rhabdomyosarcoma(RD)tumor cells.The present investigations on the glass-forming ability,corrosion behavior,cytocompatibility and tumor inhibition function of the Mg-Zn-Ag based metallic glass could reveal their biomedical application possibility.展开更多
The databases of the FactSage thermodynamic computer system have been under development for 30 years. These databases contain critically evaluated and opthnized data for thousands of compounds and hundreds of multicom...The databases of the FactSage thermodynamic computer system have been under development for 30 years. These databases contain critically evaluated and opthnized data for thousands of compounds and hundreds of multicomponent solutions of solid and liquid metals, oxides, salts, sulfides, etc. The databases are automatically accessed by user-friendly software that calculates complex multiphase equilibria in large multicomponent systems for a wide variety of possible input/output constraints. The databases for solutions have been developed by critical evaluation/optimization of all available phase equilibrium and thermodynamic data. The databases contain parameters of models specifically developed for different types of solutions involving sublattices, ordering, etc. Through the optimization process, model parameters are found which reproduce all thermodynamic and phase equilibrium data within experimental error limits and permit extrapolation into regions of tempea＇ature and composition where data are unavailable. The present article focuses on the databases for solid and liquid oxide phases involving 25 elements. A short review of the available databases is presented along with the models used for the molten slag and the solid solutions such as spinel, pyroxene, olivine, monoxide, corundum, etc. The critical evaluation/optimization procedure is outlined using examples from the Al203-SiO2-CaO-FeO-Fe2O3 system. Sample calculations are presented in which the oxide databases are used in conjunction with the FactSage databases for metallic and other phases. In particular, the use of the FactSage module for the calculation of multicomponent phase diagrams is illustrated.展开更多
Chemical concepts such as structure,bonding,reactivity,etc.have been widely used in the literature and text books to appreciate molecular properties and chemical transformations.Even though modern theoretical and comp...Chemical concepts such as structure,bonding,reactivity,etc.have been widely used in the literature and text books to appreciate molecular properties and chemical transformations.Even though modern theoretical and computational chemistry is well established from the perspective of accuracy and complexity,how to quantify these concepts is a still unresolved task.Conceptual density functional theory and its related recent developments provide unique opportunities to tackle this problem.In this Special Issue,27 contributions from top investigators over the world are collected to highlight the state-of-art research on this topic,which not only showcases the status of where we are now but also unveils a number to possible future directions to be pursued.展开更多
Computational time complexity analyzes of evolutionary algorithms （EAs） have been performed since the mid-nineties. The first results were related to very simple algorithms, such as the （1＋1）-EA, on toy problems....Computational time complexity analyzes of evolutionary algorithms （EAs） have been performed since the mid-nineties. The first results were related to very simple algorithms, such as the （1＋1）-EA, on toy problems. These efforts produced a deeper understanding of how EAs perform on different kinds of fitness landscapes and general mathematical tools that may be extended to the analysis of more complicated EAs on more realistic problems. In fact, in recent years, it has been possible to analyze the （1＋1）-EA on combinatorial optimization problems with practical applications and more realistic population-based EAs on structured toy problems. This paper presents a survey of the results obtained in the last decade along these two research lines. The most common mathematical techniques are introduced, the basic ideas behind them are discussed and their elective applications are highlighted. Solved problems that were still open are enumerated as are those still awaiting for a solution. New questions and problems arisen in the meantime are also considered.展开更多
In this paper, an efficient computational approach is proposed to solve the discrete time nonlinear stochastic optimal control problem. For this purpose, a linear quadratic regulator model, which is a linear dynamical...In this paper, an efficient computational approach is proposed to solve the discrete time nonlinear stochastic optimal control problem. For this purpose, a linear quadratic regulator model, which is a linear dynamical system with the quadratic criterion cost function, is employed. In our approach, the model-based optimal control problem is reformulated into the input-output equations. In this way, the Hankel matrix and the observability matrix are constructed. Further, the sum squares of output error is defined. In these point of views, the least squares optimization problem is introduced, so as the differences between the real output and the model output could be calculated. Applying the first-order derivative to the sum squares of output error, the necessary condition is then derived. After some algebraic manipulations, the optimal control law is produced. By substituting this control policy into the input-output equations, the model output is updated iteratively. For illustration, an example of the direct current and alternating current converter problem is studied. As a result, the model output trajectory of the least squares solution is close to the real output with the smallest sum squares of output error. In conclusion, the efficiency and the accuracy of the approach proposed are highly presented.展开更多
The Hohenberg-Kohn theorem in density functional theory,as originally formulated,states that if an electron density,ρ_0(r),is the nondegenerate ground state density of an N-electron system with external potential v_0...The Hohenberg-Kohn theorem in density functional theory,as originally formulated,states that if an electron density,ρ_0(r),is the nondegenerate ground state density of an N-electron system with external potential v_0(r),where N is a展开更多
Several decades ago Ghosh,Berkowitz and Parr^1 rewrote the ground-state density functional theory(DFT)into a local thermodynamics.They obtained a phase–space
The martensitic-type phase transformation paths from the rutile to theα-PbO2 phase of TiO2 are studied with linear interpolation and NEB/G-SSNEB methods based on first-principles calculations.Its potential energy sur...The martensitic-type phase transformation paths from the rutile to theα-PbO2 phase of TiO2 are studied with linear interpolation and NEB/G-SSNEB methods based on first-principles calculations.Its potential energy surface and the lowest energy path are revealed.Our results indicate that the titanium atoms of the rutile phase shuffle along the[0-11]rut crystal direction to form theα-PbO2 phase.During the phase transition,the oxygen atoms are dragged by the heavier titanium atoms and then reach their new equilibrium positions.The barrier of phase transition from nudged elastic band theory is about 231 meV,which is qualitatively consistent with previous theoretical calculations from the monoclinic phase to the tetragonal phase for ZrO2 and HfO2.Debye model can also be successfully used to predict the pressure and temperature of the phase transformation.展开更多
We prove convergence for a meshfree first-order system least squares(FOSLS) partition of unity finite element method(PUFEM).Essentially,by virtue of the partition of unity,local approximation gives rise to global appr...We prove convergence for a meshfree first-order system least squares(FOSLS) partition of unity finite element method(PUFEM).Essentially,by virtue of the partition of unity,local approximation gives rise to global approximation in H(div)∩H(curl). The FOSLS formulation yields local a posteriori error estimates to guide the judicious allotment of new degrees of freedom to enrich the initial point set in a meshfree dis- cretization.Preliminary numerical results are provided and remaining challenges are discussed.展开更多
基金National Key Research and Development Program of China(2018YFC1106702)Guangdong Basic and Applied Basic Research Foundation(2020A1515011301,2019A1515110067 and 2020A1515110055)+1 种基金Shenzhen Basic Research Project(JCYJ20210324120001003,JCYJ20200109144608205 and JCYJ20200109144604020)IER Foundation(HT-JDCXY-201902 and HT-JD-CXY-201907)for financial support.
文摘In the present work,seven Mg-Zn-Ag alloys with the nominal composition of Mg_(96-x)Zn_(x)Ag_(4)(x=17,20,23,26,29,32,35 in at.%)were prepared by induction melting and single-roller melt-spinning.The X-ray diffraction(XRD)analyses indicate the metallic glasses with three composition of Mg_(73)Zn_(23)Ag_(4),Mg_(70)Zn_(26)Ag_(4),and Mg_(67)Zn_(29)Ag_(4)were obtained successfully.The differential scanning calorimetry(DSC)measurement was used to obtain the characteristic temperature of Mg-Zn-Ag metallic glasses for the glass-forming ability analysis.The maximum glass transition temperature(Trg)was found to be 0.525 with a composition close to Mg_(67)Zn_(29)Ag_(4),which results in the best glass-forming ability.Moreover,the immersion test in simulated body fluid(SBF)demonstrate the relative homogeneous corrosion behavior of the Mg-Zn-Ag metallic glasses.The corrosion rate of Mg-Zn-Ag metallic glasses in SBF solution decreases with the increase of Zn content.The sample Mg_(67)Zn_(29)Ag_(4)has the lowest corrosion rate of 0.19mm/yr,which could meet the clinical application requirement well.The in vitro cell experiments show that the Madin-Darby canine kidney(MDCK)cells cultured in sample Mg_(67)Zn_(29)Ag_(4)and its extraction medium have higher activity.However,the Mg-Zn-Ag metallic glasses exhibit obvious inhibitory effect on human rhabdomyosarcoma(RD)tumor cells.The present investigations on the glass-forming ability,corrosion behavior,cytocompatibility and tumor inhibition function of the Mg-Zn-Ag based metallic glass could reveal their biomedical application possibility.
基金supported by the National Natural Science Foundation of China(21503076)Aid Program for Science and Technology Innovative Research Team in Higher Educational Institutions of Hunan Province,China(Xiang Jiao Tong[2012]318)~~
基金supported by the Aid Program for Science and Technology Innovative Research Team in Higher Educational Institutions of Hunan Province,China(Xiang Tong Jiao[2012]318)Hunan Provincial Natural Science Foundation,China(12JJ2029)+2 种基金Aid Program for Science and Technology Innovative Research Team in Higher Educational Institutions of Hunan Province,China(12K030)Scientific Research Fund of Changde Municipal Science and Technology Bureau,Hunan Province,China(2014JF15)Provincial Science and Technology Project,China(2013FJ4220)~~
基金supported by the‘XiaoXiang Scholar’Talents Foundation of Hunan Normal University,China (23040609)Hunan Provincial Innovation Foundation for Postgraduate,China (CX2012B223)+1 种基金Aid Program for Science and Technology Innovative Research Team in Higher Educational Institutions of Hunan Province,ChinaThe Hundred Talents Foundation of Hunan Province is gratefully acknowledged for the financial support to S. J. and S. R. K.~~
基金‘XiaoXiang Scholar’Talents Foundation of Hunan Normal University,China(23040609)Hunan Provincial Innovation Foundation for Postgraduate,China(CX2012B223)Aid Program for Science and Technology Innovative Research Team in Higher Educational Institutions of Hunan Province,China~~
文摘The databases of the FactSage thermodynamic computer system have been under development for 30 years. These databases contain critically evaluated and opthnized data for thousands of compounds and hundreds of multicomponent solutions of solid and liquid metals, oxides, salts, sulfides, etc. The databases are automatically accessed by user-friendly software that calculates complex multiphase equilibria in large multicomponent systems for a wide variety of possible input/output constraints. The databases for solutions have been developed by critical evaluation/optimization of all available phase equilibrium and thermodynamic data. The databases contain parameters of models specifically developed for different types of solutions involving sublattices, ordering, etc. Through the optimization process, model parameters are found which reproduce all thermodynamic and phase equilibrium data within experimental error limits and permit extrapolation into regions of tempea＇ature and composition where data are unavailable. The present article focuses on the databases for solid and liquid oxide phases involving 25 elements. A short review of the available databases is presented along with the models used for the molten slag and the solid solutions such as spinel, pyroxene, olivine, monoxide, corundum, etc. The critical evaluation/optimization procedure is outlined using examples from the Al203-SiO2-CaO-FeO-Fe2O3 system. Sample calculations are presented in which the oxide databases are used in conjunction with the FactSage databases for metallic and other phases. In particular, the use of the FactSage module for the calculation of multicomponent phase diagrams is illustrated.
基金We are immensely indebted to the Editor-in-Chief as well as the entire crew of the Editorial Office of Acta Physico-Chimica Sinica for making the Special Issue possible. I am in particular grateful to Dr. Xiaojuan Zhang, the Managing Editor, and Dr. Ying
文摘Chemical concepts such as structure,bonding,reactivity,etc.have been widely used in the literature and text books to appreciate molecular properties and chemical transformations.Even though modern theoretical and computational chemistry is well established from the perspective of accuracy and complexity,how to quantify these concepts is a still unresolved task.Conceptual density functional theory and its related recent developments provide unique opportunities to tackle this problem.In this Special Issue,27 contributions from top investigators over the world are collected to highlight the state-of-art research on this topic,which not only showcases the status of where we are now but also unveils a number to possible future directions to be pursued.
基金This work was supported by an EPSRC grant (No.EP/C520696/1).
文摘Computational time complexity analyzes of evolutionary algorithms （EAs） have been performed since the mid-nineties. The first results were related to very simple algorithms, such as the （1＋1）-EA, on toy problems. These efforts produced a deeper understanding of how EAs perform on different kinds of fitness landscapes and general mathematical tools that may be extended to the analysis of more complicated EAs on more realistic problems. In fact, in recent years, it has been possible to analyze the （1＋1）-EA on combinatorial optimization problems with practical applications and more realistic population-based EAs on structured toy problems. This paper presents a survey of the results obtained in the last decade along these two research lines. The most common mathematical techniques are introduced, the basic ideas behind them are discussed and their elective applications are highlighted. Solved problems that were still open are enumerated as are those still awaiting for a solution. New questions and problems arisen in the meantime are also considered.
文摘In this paper, an efficient computational approach is proposed to solve the discrete time nonlinear stochastic optimal control problem. For this purpose, a linear quadratic regulator model, which is a linear dynamical system with the quadratic criterion cost function, is employed. In our approach, the model-based optimal control problem is reformulated into the input-output equations. In this way, the Hankel matrix and the observability matrix are constructed. Further, the sum squares of output error is defined. In these point of views, the least squares optimization problem is introduced, so as the differences between the real output and the model output could be calculated. Applying the first-order derivative to the sum squares of output error, the necessary condition is then derived. After some algebraic manipulations, the optimal control law is produced. By substituting this control policy into the input-output equations, the model output is updated iteratively. For illustration, an example of the direct current and alternating current converter problem is studied. As a result, the model output trajectory of the least squares solution is close to the real output with the smallest sum squares of output error. In conclusion, the efficiency and the accuracy of the approach proposed are highly presented.
文摘The Hohenberg-Kohn theorem in density functional theory,as originally formulated,states that if an electron density,ρ_0(r),is the nondegenerate ground state density of an N-electron system with external potential v_0(r),where N is a
文摘Several decades ago Ghosh,Berkowitz and Parr^1 rewrote the ground-state density functional theory(DFT)into a local thermodynamics.They obtained a phase–space
基金Project supported by the National Natural Science Foundation of China(Grant Nos.51872227,51572219,and 11447030).
文摘The martensitic-type phase transformation paths from the rutile to theα-PbO2 phase of TiO2 are studied with linear interpolation and NEB/G-SSNEB methods based on first-principles calculations.Its potential energy surface and the lowest energy path are revealed.Our results indicate that the titanium atoms of the rutile phase shuffle along the[0-11]rut crystal direction to form theα-PbO2 phase.During the phase transition,the oxygen atoms are dragged by the heavier titanium atoms and then reach their new equilibrium positions.The barrier of phase transition from nudged elastic band theory is about 231 meV,which is qualitatively consistent with previous theoretical calculations from the monoclinic phase to the tetragonal phase for ZrO2 and HfO2.Debye model can also be successfully used to predict the pressure and temperature of the phase transformation.
文摘We prove convergence for a meshfree first-order system least squares(FOSLS) partition of unity finite element method(PUFEM).Essentially,by virtue of the partition of unity,local approximation gives rise to global approximation in H(div)∩H(curl). The FOSLS formulation yields local a posteriori error estimates to guide the judicious allotment of new degrees of freedom to enrich the initial point set in a meshfree dis- cretization.Preliminary numerical results are provided and remaining challenges are discussed.
