Quantum fluctuations from frustration can trigger quantum spin liquids(QSLs) at zero temperature.However, it is unclear how thermal fluctuations affect a QSL. We employ state-of-the-art tensor network-based methods to...Quantum fluctuations from frustration can trigger quantum spin liquids(QSLs) at zero temperature.However, it is unclear how thermal fluctuations affect a QSL. We employ state-of-the-art tensor network-based methods to explore the ground state and thermodynamic properties of the spin-1=2 kagomé Heisenberg antiferromagnet(KHA). Its ground state is shown to be consistent with a gapless QSL by observing the absence of zero-magnetization plateau as well as the algebraic behaviors of susceptibility and specific heat at low temperatures, respectively. We show that there exists an algebraic paramagnetic liquid(APL) that possesses both the paramagnetic properties and the algebraic behaviors inherited from the QSL. The APL is induced under the interplay between quantum fluctuations from geometrical frustration and thermal fluctuations. By studying the temperature-dependent behaviors of specific heat and magnetic susceptibility, a finite-temperature phase diagram in a magnetic field is suggested, where various phases are identified. This present study gains useful insight into the thermodynamic properties of the spin-1/2 KHA with or without a magnetic field and is helpful for relevant experimental studies.展开更多
A time-resolved x-ray diffraction technique is employed to monitor the structural transformation of laser-shocked bismuth.Results reveal a retarded transformation from the shock-induced Bi-Ⅴphase to a metastable Bi-...A time-resolved x-ray diffraction technique is employed to monitor the structural transformation of laser-shocked bismuth.Results reveal a retarded transformation from the shock-induced Bi-Ⅴphase to a metastable Bi-Ⅳphase during the shock release,instead of the thermodynamically stable Bi-Ⅲphase.The emergence of the metastable Bi-Ⅳphase is understood by the competitive interplay between two transformation pathways towards the Bi-Ⅳand Bi-Ⅲ,respectively.The former is more rapid than the latter because the Bi-Ⅴto B-Ⅳtransformation is driven by interaction between the closest atoms while the Bi-Ⅴto B-Ⅲtransformation requires interaction between the second-closest atoms.The nucleation time for the Bi-Ⅴto Bi-Ⅳtransformation is determined to be 5.1±0.9 ns according to a classical nucleation model.This observation demonstrates the importance of the formation of the transient metastable phases,which can change the phase transformation pathway in a dynamic process.展开更多
The Mn-based oxide cathode with enriched crystal phase structure and component diversity can provide the excellent chemistry structure for Na-ion batteries.Nevertheless,the broad application prospect is obstructed by ...The Mn-based oxide cathode with enriched crystal phase structure and component diversity can provide the excellent chemistry structure for Na-ion batteries.Nevertheless,the broad application prospect is obstructed by the sluggish Na^(+)kinetics and the phase transitions upon cycling.Herein,we establish the thermodynamically stable phase diagram of various Mn-based oxide composites precisely controlled by sodium content tailoring strategy coupling with co-doping and solid-state reaction.The chemical environment of the P2/P'3 and P2/P3 biphasic composites indicate that the charge compensation mechanism stems from the cooperative contribution of anions and cations.Benefiting from the no phase transition to scavenge the structure strain,P2/P'3 electrode can deliver long cycling stability(capacity retention of 73.8%after 1000 cycles at 10 C)and outstanding rate properties(the discharge capacity of 84.08 mA h g^(-1)at 20 C)than P2/P3 electrode.Furthermore,the DFT calculation demonstrates that the introducing novel P'3 phase can significantly regulate the Na^(+)reaction dynamics and modify the local electron configuration of Mn.The effective phase engineering can provide a reference for designing other high-performance electrode materials for Na-ion batteries.展开更多
Recent progress on research activities of phase diagrams in our laboratory has been presented. Experimental studies and thermodynamic calculations based on CALPHAD (Calculation of Phase Diagrams) method have been cond...Recent progress on research activities of phase diagrams in our laboratory has been presented. Experimental studies and thermodynamic calculations based on CALPHAD (Calculation of Phase Diagrams) method have been conducted in the following alloy systems.1.Database on microalloying steels including carbide, nitride and sulfide is now being constructed.2.ADAMIS (Alloy Database for Micro-Solders) containing 8 elements of Ag, Bi, Cu,In, Sb, Sn, Zn and Pb has been constructed, which can handle all combinations of these elements and all composition ranges.3.A thermodynamic database of Cu-base alloys including Cu-X binary system and Cu-Fe, Cu-Ni, Cu-Cr base ternary systems has been constructed.4.Experimental and thermodynamic calculations on Fe, Ni, Co and Ti aluminides have been conducted.5.Experimental and thermodynamic calculations on Co base magnetic recording media have been conducted.6.Thermodynamic analysis of interaction between magnetic and chemical orderings has been performed.By utilizing the information on phase diagrams, the following advanced materials have been developed. (A)New type of high speed steel with high hardness about Hv≈1000 by carbide dispersion carburizing method. (B)New Pb-free machinable stainless steel using titanium carbosulphide. (C)New Pb-free solder for Die-attaching use. (D)Shape memory alloys; Cu-base, Ferromagnetic Ni-base and Fe-base. (E)Invar alloys. (F)Egg-type powder.Typical examples of phase diagrams, phase stability, database and its application for the development of advanced materials will be presented.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
New formulae for calculating activities and activity coefficients from binary phase diagrams containing solidsolution are presented. In the new formulae, a parameterθ is introduced. It seems be more efficient The app...New formulae for calculating activities and activity coefficients from binary phase diagrams containing solidsolution are presented. In the new formulae, a parameterθ is introduced. It seems be more efficient The application ofthese formulae to system Ag-Pb proves its efficiency.展开更多
The three-phase behavior in the quaternary system of an alkyl (C8/10- or C12/14-) polyglucoside / 1-butanol / n-octane / water has been studied at 40 ℃ with the modified fishlike phase diagram, which is presented by ...The three-phase behavior in the quaternary system of an alkyl (C8/10- or C12/14-) polyglucoside / 1-butanol / n-octane / water has been studied at 40 ℃ with the modified fishlike phase diagram, which is presented by us for the first time. The mass fraction of 1-butanol in the hydrophile-lipophile balanced interfacial layer, AS, the coordinates of the start point B and the end point E of the phase diagram, and the solubilities of alkyl polyglucoside and 1-butanol in n-octane phase were calculated. The solubilization of the microemulsion was also discussed.展开更多
Salt lake brine is a complex salt-water system under natural environment.Although many models can express the thermodynamic properties and phase equilibrium of electrolyte aqueous solution,the multi-temperature charac...Salt lake brine is a complex salt-water system under natural environment.Although many models can express the thermodynamic properties and phase equilibrium of electrolyte aqueous solution,the multi-temperature characteristics and predictability are still the goals of model development.In this study,a comprehensive thermodynamic model system is re-established based on the eNRTL model and some improvements:(1) new expression of long-range electrostatic term with symmetrical reference state is proposed to handle the electrolyte solution covering entire concentration range;(2) the temperature dependence of the binary interaction parameters is formulated with a Gibbs Helmholtz expression containing three temperature coefficients,the liquid parameters,which associated with Gibbs energy,enthalpy,and heat capacity contribution;and(3) liquid parameters and solid species data are regressed from properties and solubility data at full temperature range.Together the activity coefficient model,property models and parameters of liquid and solid offer a comprehensive thermodynamic model system for the typical bittern of MgCl2-CaCl2-H2 O binary and ternary systems,and it shows excellent agreement with the literature data for the ternary and binary systems.The successful prediction of complete phase diagram of ternary system shows that the model has the ability to deal with high concentration and high non-idealitv system,and the ability to extrapolate the temperature.展开更多
The Mg-Al-Zn-Y-Ce system is one of the key systems for designing high-strength Mg alloys. The purpose of the present article is to develop a thermodynamic database for the Mg-Al-Zn-Y-Ce multicomponent system to design...The Mg-Al-Zn-Y-Ce system is one of the key systems for designing high-strength Mg alloys. The purpose of the present article is to develop a thermodynamic database for the Mg-Al-Zn-Y-Ce multicomponent system to design Mg alloys using the calculation of phase diagrams (CALPHAD) method, where the Gibbs energies of solution phases such as liquid, fcc, bcc, and hcp phases were described by the subregular solution model, whereas those of all the compounds were described by the sublattice model. The thermodynamic parameters describing Gibbs energies of the different phases in this database were evaluated by fitting the experimental data for phase equilibria and thermodynamic properties. On the basis of this database, a lot of information concerning stable and metastable phase equilibria of isothermal and vertical sections, molar fractions of constituent phases, the liquidus projection, etc., can be predicted. This database is expected to play an important role in the design of Mg alloys.展开更多
Hydrodynamic features of gas-solid generalized fluidization can be well expressed in the form of phase diagrams,which are important for engineering design.Mesoscale structure presents almost universally in generalized...Hydrodynamic features of gas-solid generalized fluidization can be well expressed in the form of phase diagrams,which are important for engineering design.Mesoscale structure presents almost universally in generalized fluidization and should be considered in such phase diagrams.However,current phase diagrams were mainly proposed for cocurrent upward flow according to experimental data or empirical correlations with homogeneous assumption.The energy-minimization multiscale(EMMS)model has shown the capability of capturing mesoscale structure in generalized fluidization,so EMMS-based phase diagrams of generalized fluidization were proposed in this article,which describe more reasonable global hydrodynamics over all regimes including the important engineering phenomena of choking and flooding.These characteristics were also found in discrete particle simulation under various conditions.For wider range of application,the typical hydrodynamic parameters of the phase diagrams were correlated to non-dimensional numbers reflecting the effects of material properties and operation conditions.This study thus shows a possible route to develop a unified phase diagram in the future.展开更多
T or logp1/T diagrams showing the influence of temperature and pressure in a gaseous phase were presented in part Ⅰ of the overview. In part Ⅱ, the relationship between ET and Kellogg diagrams or between ET and EPh ...T or logp1/T diagrams showing the influence of temperature and pressure in a gaseous phase were presented in part Ⅰ of the overview. In part Ⅱ, the relationship between ET and Kellogg diagrams or between ET and EPh diagrams is discussed. ET diagrams cover larger field of application than the other two. The practical use of ET or logp1/T diagrams is also investigated, which includes: the calculation of polycomponent equilibria in a gaseous phase, the prediction of corrosion products, the interpretation of catalytic mechanism, the exploration for the possibility of producing aluminum with carbothermic method, etc. The limitation of this kind of diagrams is also discussed.展开更多
Mg-rare earth(RE)based systems provide several important commercial alloys and many alloy development opportunities for high strength applications,especially in aerospace and defense industries.The phase diagrams,micr...Mg-rare earth(RE)based systems provide several important commercial alloys and many alloy development opportunities for high strength applications,especially in aerospace and defense industries.The phase diagrams,microstructure,and strengthening mechanisms of these multicomponent systems are very complex and often not well understood in literature.We have calculated phase diagrams of important binary,ternary,and multicomponent RE-containing alloy systems,using CALPHAD(CALculation of PHAse Diagrams).Based on these phase diagrams,this paper offers a critical overview on phase equilibria and strengthening mechanisms in these alloy systems,including precipitation,long period stacking order(LPSO),and other intermetallic phases.This review also summarized several promising Mg-RE based cast alloys in comparison with commercial WE54 and WE43 alloys;and explored new strategies for future alloy development for high strength applications.It is pointed out that the combination of precipitation and LPSO phases can lead to superior strength and ductility in Mg-RE based cast alloys.The precipitates and LPSO phases can form a complex three-dimensional network that effectively impedes dislocation motion on the basal and non-basal planes.The LPSO phases can also prevent the coarsening of precipitates when they interact,thus providing good thermal stability at elevated temperatures.Future research is needed to determine how the combination of these two types of phases can be used in alloy design and industrial scale applications.展开更多
A new method to calculate the activity of a stable compound in a binary phase diagram was presented and discussed. According to the formula for calculating activity from the binary phase diagram, the equilibrium const...A new method to calculate the activity of a stable compound in a binary phase diagram was presented and discussed. According to the formula for calculating activity from the binary phase diagram, the equilibrium constant can be calculated through the mass action principle after the activities of two pure components were computed respectively. Based on that, the activity of a stable compound can be easily obtained at last. The activity of the stable compound InSb is calculated in the In-Sb binary system by using this method. The result is well consistent with another calculation value.展开更多
Based on the assessment and optimization of nine experimental sub-binary phase diagramsand thermodynamic data (RECl3-LiCl, RECl3-CaCl2 and CaCl2-LiCl), four phase diagrams of theRECl3-CaCl2-LiCl systems are calculated...Based on the assessment and optimization of nine experimental sub-binary phase diagramsand thermodynamic data (RECl3-LiCl, RECl3-CaCl2 and CaCl2-LiCl), four phase diagrams of theRECl3-CaCl2-LiCl systems are calculated and brieflly discussed.展开更多
A set of correct expressions for calculating activities and activity coefficients from binary phase diagrams involving intermediate compounds are presented in this paper by the introduction of a correct parameter θ. ...A set of correct expressions for calculating activities and activity coefficients from binary phase diagrams involving intermediate compounds are presented in this paper by the introduction of a correct parameter θ. The application of these expressions to system Mg-Sn shows that they are quite feasible.展开更多
From the measured phase equilibria data and experimental thermochemical properties, the TmCl_3-ACl (A=Na, K, Rb, Cs) phase diagrams were optimized and calculated using the CALPHAD technique. For describing the Gibbs e...From the measured phase equilibria data and experimental thermochemical properties, the TmCl_3-ACl (A=Na, K, Rb, Cs) phase diagrams were optimized and calculated using the CALPHAD technique. For describing the Gibbs energies of the liquid phase in these systems, the new modified quasichemical model in the pair-approximation for short-range ordering was used. A set of thermodynamic functions was optimized and gotten based on an interactive computer-assisted analysis. The calculated phase diagrams and thermodynamic data are self-consistent.展开更多
基金supported in part by the National Key R&D Program of China (2018YFA0305800)the National Natural Science Foundation of China (14474279 and 11834014)+5 种基金and the Strategic Priority Research Program of the Chinese Academy of Sciences (XDB28000000 and XDB07010100)SJR was supported by ERC AdG OSYRIS (ERC-2013-AdG Grant No. 339106)Spanish Ministry MINECO (National Plan 15 Grant: FISICATEAMO No. FIS201679508-P, SEVERO OCHOA No. SEV-2015-0522)Generalitat de Catalunya (AGAUR Grant No. 2017 SGR 1341 and CERCA/Program)Fundació Privada Cellex, EU FETPRO QUIC (H2020-FETPROACT2014 No. 641122)the National Science Centre, and PolandSymfonia Grant No. 2016/20/W/ST4/00314
文摘Quantum fluctuations from frustration can trigger quantum spin liquids(QSLs) at zero temperature.However, it is unclear how thermal fluctuations affect a QSL. We employ state-of-the-art tensor network-based methods to explore the ground state and thermodynamic properties of the spin-1=2 kagomé Heisenberg antiferromagnet(KHA). Its ground state is shown to be consistent with a gapless QSL by observing the absence of zero-magnetization plateau as well as the algebraic behaviors of susceptibility and specific heat at low temperatures, respectively. We show that there exists an algebraic paramagnetic liquid(APL) that possesses both the paramagnetic properties and the algebraic behaviors inherited from the QSL. The APL is induced under the interplay between quantum fluctuations from geometrical frustration and thermal fluctuations. By studying the temperature-dependent behaviors of specific heat and magnetic susceptibility, a finite-temperature phase diagram in a magnetic field is suggested, where various phases are identified. This present study gains useful insight into the thermodynamic properties of the spin-1/2 KHA with or without a magnetic field and is helpful for relevant experimental studies.
基金supported by the National Natural Science Foundation of China (Grant No.12072331)the Science Challenge Project (Grant No.TZ2018001)+2 种基金the Japan Society for the Promotion of Science (Grant Nos.17H04820 and 21H01677)the Foundation of the United Laboratory of High-Pressure Physics and Earthquake Scienceperformed under the approval of the Photon Factory Program Advisory Committee (Proposal Nos.2016S2-006 and 2020G680)。
文摘A time-resolved x-ray diffraction technique is employed to monitor the structural transformation of laser-shocked bismuth.Results reveal a retarded transformation from the shock-induced Bi-Ⅴphase to a metastable Bi-Ⅳphase during the shock release,instead of the thermodynamically stable Bi-Ⅲphase.The emergence of the metastable Bi-Ⅳphase is understood by the competitive interplay between two transformation pathways towards the Bi-Ⅳand Bi-Ⅲ,respectively.The former is more rapid than the latter because the Bi-Ⅴto B-Ⅳtransformation is driven by interaction between the closest atoms while the Bi-Ⅴto B-Ⅲtransformation requires interaction between the second-closest atoms.The nucleation time for the Bi-Ⅴto Bi-Ⅳtransformation is determined to be 5.1±0.9 ns according to a classical nucleation model.This observation demonstrates the importance of the formation of the transient metastable phases,which can change the phase transformation pathway in a dynamic process.
基金supported by the National Natural Science Foundation of China (52173273)Fundamental Research Funds for the Central Universities (2022CX11013)+2 种基金Shanxi Province Science Foundation for Youths (No.202203021212391)the Scientific and Technological Innovation Programs of Higher Education Institutions in Shanxi (No.2022L253)Institute Foundation Project of China Academy of Railway Sciences Corporation Limited Metals and Chemistry Research Institute (No.2023SJ02)。
文摘The Mn-based oxide cathode with enriched crystal phase structure and component diversity can provide the excellent chemistry structure for Na-ion batteries.Nevertheless,the broad application prospect is obstructed by the sluggish Na^(+)kinetics and the phase transitions upon cycling.Herein,we establish the thermodynamically stable phase diagram of various Mn-based oxide composites precisely controlled by sodium content tailoring strategy coupling with co-doping and solid-state reaction.The chemical environment of the P2/P'3 and P2/P3 biphasic composites indicate that the charge compensation mechanism stems from the cooperative contribution of anions and cations.Benefiting from the no phase transition to scavenge the structure strain,P2/P'3 electrode can deliver long cycling stability(capacity retention of 73.8%after 1000 cycles at 10 C)and outstanding rate properties(the discharge capacity of 84.08 mA h g^(-1)at 20 C)than P2/P3 electrode.Furthermore,the DFT calculation demonstrates that the introducing novel P'3 phase can significantly regulate the Na^(+)reaction dynamics and modify the local electron configuration of Mn.The effective phase engineering can provide a reference for designing other high-performance electrode materials for Na-ion batteries.
文摘Recent progress on research activities of phase diagrams in our laboratory has been presented. Experimental studies and thermodynamic calculations based on CALPHAD (Calculation of Phase Diagrams) method have been conducted in the following alloy systems.1.Database on microalloying steels including carbide, nitride and sulfide is now being constructed.2.ADAMIS (Alloy Database for Micro-Solders) containing 8 elements of Ag, Bi, Cu,In, Sb, Sn, Zn and Pb has been constructed, which can handle all combinations of these elements and all composition ranges.3.A thermodynamic database of Cu-base alloys including Cu-X binary system and Cu-Fe, Cu-Ni, Cu-Cr base ternary systems has been constructed.4.Experimental and thermodynamic calculations on Fe, Ni, Co and Ti aluminides have been conducted.5.Experimental and thermodynamic calculations on Co base magnetic recording media have been conducted.6.Thermodynamic analysis of interaction between magnetic and chemical orderings has been performed.By utilizing the information on phase diagrams, the following advanced materials have been developed. (A)New type of high speed steel with high hardness about Hv≈1000 by carbide dispersion carburizing method. (B)New Pb-free machinable stainless steel using titanium carbosulphide. (C)New Pb-free solder for Die-attaching use. (D)Shape memory alloys; Cu-base, Ferromagnetic Ni-base and Fe-base. (E)Invar alloys. (F)Egg-type powder.Typical examples of phase diagrams, phase stability, database and its application for the development of advanced materials will be presented.
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.
文摘New formulae for calculating activities and activity coefficients from binary phase diagrams containing solidsolution are presented. In the new formulae, a parameterθ is introduced. It seems be more efficient The application ofthese formulae to system Ag-Pb proves its efficiency.
文摘The three-phase behavior in the quaternary system of an alkyl (C8/10- or C12/14-) polyglucoside / 1-butanol / n-octane / water has been studied at 40 ℃ with the modified fishlike phase diagram, which is presented by us for the first time. The mass fraction of 1-butanol in the hydrophile-lipophile balanced interfacial layer, AS, the coordinates of the start point B and the end point E of the phase diagram, and the solubilities of alkyl polyglucoside and 1-butanol in n-octane phase were calculated. The solubilization of the microemulsion was also discussed.
基金financial support of the National Natural Science Foundation of China(U1407204,U1707602)the Yangtze Scholars and Innovative Research Team in University of Education of China+1 种基金the Innovative Research Team of Tianjin Municipal Education Commission(TD12-5004)Foundation of Tianjin Key Laboratory of Marine Resources and Chemistry(201602)。
文摘Salt lake brine is a complex salt-water system under natural environment.Although many models can express the thermodynamic properties and phase equilibrium of electrolyte aqueous solution,the multi-temperature characteristics and predictability are still the goals of model development.In this study,a comprehensive thermodynamic model system is re-established based on the eNRTL model and some improvements:(1) new expression of long-range electrostatic term with symmetrical reference state is proposed to handle the electrolyte solution covering entire concentration range;(2) the temperature dependence of the binary interaction parameters is formulated with a Gibbs Helmholtz expression containing three temperature coefficients,the liquid parameters,which associated with Gibbs energy,enthalpy,and heat capacity contribution;and(3) liquid parameters and solid species data are regressed from properties and solubility data at full temperature range.Together the activity coefficient model,property models and parameters of liquid and solid offer a comprehensive thermodynamic model system for the typical bittern of MgCl2-CaCl2-H2 O binary and ternary systems,and it shows excellent agreement with the literature data for the ternary and binary systems.The successful prediction of complete phase diagram of ternary system shows that the model has the ability to deal with high concentration and high non-idealitv system,and the ability to extrapolate the temperature.
基金This study was financially supported by the National Natural Science Foundation of China and Chongqing Science and Technology Commission.
文摘The Mg-Al-Zn-Y-Ce system is one of the key systems for designing high-strength Mg alloys. The purpose of the present article is to develop a thermodynamic database for the Mg-Al-Zn-Y-Ce multicomponent system to design Mg alloys using the calculation of phase diagrams (CALPHAD) method, where the Gibbs energies of solution phases such as liquid, fcc, bcc, and hcp phases were described by the subregular solution model, whereas those of all the compounds were described by the sublattice model. The thermodynamic parameters describing Gibbs energies of the different phases in this database were evaluated by fitting the experimental data for phase equilibria and thermodynamic properties. On the basis of this database, a lot of information concerning stable and metastable phase equilibria of isothermal and vertical sections, molar fractions of constituent phases, the liquidus projection, etc., can be predicted. This database is expected to play an important role in the design of Mg alloys.
基金financial supports from the Strategic Priority Research Program of the Chinese Academy of Sciences(XDA21040400)the Innovation Academy for Green manufacture,the Chinese Academy of Sciences(IAGM-2019-A03)the National Natural Science Foundation of China(91834303)。
文摘Hydrodynamic features of gas-solid generalized fluidization can be well expressed in the form of phase diagrams,which are important for engineering design.Mesoscale structure presents almost universally in generalized fluidization and should be considered in such phase diagrams.However,current phase diagrams were mainly proposed for cocurrent upward flow according to experimental data or empirical correlations with homogeneous assumption.The energy-minimization multiscale(EMMS)model has shown the capability of capturing mesoscale structure in generalized fluidization,so EMMS-based phase diagrams of generalized fluidization were proposed in this article,which describe more reasonable global hydrodynamics over all regimes including the important engineering phenomena of choking and flooding.These characteristics were also found in discrete particle simulation under various conditions.For wider range of application,the typical hydrodynamic parameters of the phase diagrams were correlated to non-dimensional numbers reflecting the effects of material properties and operation conditions.This study thus shows a possible route to develop a unified phase diagram in the future.
文摘T or logp1/T diagrams showing the influence of temperature and pressure in a gaseous phase were presented in part Ⅰ of the overview. In part Ⅱ, the relationship between ET and Kellogg diagrams or between ET and EPh diagrams is discussed. ET diagrams cover larger field of application than the other two. The practical use of ET or logp1/T diagrams is also investigated, which includes: the calculation of polycomponent equilibria in a gaseous phase, the prediction of corrosion products, the interpretation of catalytic mechanism, the exploration for the possibility of producing aluminum with carbothermic method, etc. The limitation of this kind of diagrams is also discussed.
基金partially funded by the United States Army Research Laboratory (ARL)Terves LLC。
文摘Mg-rare earth(RE)based systems provide several important commercial alloys and many alloy development opportunities for high strength applications,especially in aerospace and defense industries.The phase diagrams,microstructure,and strengthening mechanisms of these multicomponent systems are very complex and often not well understood in literature.We have calculated phase diagrams of important binary,ternary,and multicomponent RE-containing alloy systems,using CALPHAD(CALculation of PHAse Diagrams).Based on these phase diagrams,this paper offers a critical overview on phase equilibria and strengthening mechanisms in these alloy systems,including precipitation,long period stacking order(LPSO),and other intermetallic phases.This review also summarized several promising Mg-RE based cast alloys in comparison with commercial WE54 and WE43 alloys;and explored new strategies for future alloy development for high strength applications.It is pointed out that the combination of precipitation and LPSO phases can lead to superior strength and ductility in Mg-RE based cast alloys.The precipitates and LPSO phases can form a complex three-dimensional network that effectively impedes dislocation motion on the basal and non-basal planes.The LPSO phases can also prevent the coarsening of precipitates when they interact,thus providing good thermal stability at elevated temperatures.Future research is needed to determine how the combination of these two types of phases can be used in alloy design and industrial scale applications.
基金This work is financially supported by the National Natural Science Foundation of China (No. 50074036).
文摘A new method to calculate the activity of a stable compound in a binary phase diagram was presented and discussed. According to the formula for calculating activity from the binary phase diagram, the equilibrium constant can be calculated through the mass action principle after the activities of two pure components were computed respectively. Based on that, the activity of a stable compound can be easily obtained at last. The activity of the stable compound InSb is calculated in the In-Sb binary system by using this method. The result is well consistent with another calculation value.
文摘Based on the assessment and optimization of nine experimental sub-binary phase diagramsand thermodynamic data (RECl3-LiCl, RECl3-CaCl2 and CaCl2-LiCl), four phase diagrams of theRECl3-CaCl2-LiCl systems are calculated and brieflly discussed.
文摘A set of correct expressions for calculating activities and activity coefficients from binary phase diagrams involving intermediate compounds are presented in this paper by the introduction of a correct parameter θ. The application of these expressions to system Mg-Sn shows that they are quite feasible.
基金Project supported by the Foundation of Natural Science of Anhui Province (00046509) and Foundation of Natural Science of Anhui Education Committee (2000j1090)
文摘From the measured phase equilibria data and experimental thermochemical properties, the TmCl_3-ACl (A=Na, K, Rb, Cs) phase diagrams were optimized and calculated using the CALPHAD technique. For describing the Gibbs energies of the liquid phase in these systems, the new modified quasichemical model in the pair-approximation for short-range ordering was used. A set of thermodynamic functions was optimized and gotten based on an interactive computer-assisted analysis. The calculated phase diagrams and thermodynamic data are self-consistent.