The article raises the question of what to do with one of the main achievements of metal science in recent years—binary phase diagrams. These diagrams play a key role in the science of alloys and therefore their reli...The article raises the question of what to do with one of the main achievements of metal science in recent years—binary phase diagrams. These diagrams play a key role in the science of alloys and therefore their reliability must be complete. However, the discovery of the “ordering-separation” phase transition, which showed that in binary alloys at certain temperatures the sign of the chemical interatomic interaction changes (and, consequently, the microstructure changes), forces us to reconsider our ideas about those areas. Currently, these areas are designated on diagrams as areas of a “disordered solid solution.” This article proposes, using transmission electron microscopy, to study all the so-called solid solution regions, and apply the results obtained to the studied regions of the phase diagram.展开更多
Based on the thermodynamical principle the new formula for calculation of heat of fusion and its error have been derived from binary phase diagrams which could be classified to eutectic,solid solution,degenerate eutec...Based on the thermodynamical principle the new formula for calculation of heat of fusion and its error have been derived from binary phase diagrams which could be classified to eutectic,solid solution,degenerate eutectic and involving a compound phase diagram and so on.Using these formulae heats of fusion of some rare earth ox- ides have been predicted.展开更多
The general relationship between binary phase diagrams and the thermodynamic properties was system- atically derived without any assumption.A procedure was presented to estimate the thermodynamic proper- ties from the...The general relationship between binary phase diagrams and the thermodynamic properties was system- atically derived without any assumption.A procedure was presented to estimate the thermodynamic proper- ties from the binary phase diagrams.展开更多
The relationship between the types of binary alloy phase diagramsof VIII and Ib group elements and the Men- deleev numbers wasdiscussed for the first time using the VIII and IB group elements assolvent metals (A) and ...The relationship between the types of binary alloy phase diagramsof VIII and Ib group elements and the Men- deleev numbers wasdiscussed for the first time using the VIII and IB group elements assolvent metals (A) and the other elements as solute metals (B),basesd on their alloy phase diagram types. The Mendeleev numbers ofthe solvent metals and the solute metals were expressed as M_A andM_B, respectively. A two-dimension map of M_A/M_B was drawn. It isindi- cated that there is an oblique line in the map, which dividesthe binary alloy phase diagram types of solvent metals into twosymmetry parts, the phase diagram types of the other elements withsolvent metals located at the above or down of the line respectively,while on the line, △M = 0.展开更多
In this paper a critical assessment and optimization of the phase diagrams and thermodynamic properties of the PrCl_3-MCl(M=Li,Na)and PrCl_3-MCl_2(M=Mg,Ca,Sr,Ba) binary systems have been per- formed.The assessed and o...In this paper a critical assessment and optimization of the phase diagrams and thermodynamic properties of the PrCl_3-MCl(M=Li,Na)and PrCl_3-MCl_2(M=Mg,Ca,Sr,Ba) binary systems have been per- formed.The assessed and optimized binary phase diagrams and thermodynamic data with self consistency are a better basis for constructing multicomponent phase diagrams.展开更多
The universal cluster expansion technique was used in this study to determine the binary phase diagrams for the transition metal carbonate precursors MCO3(M:Mn,Ni,Co).The use of mixed cathode materials in lithium-ion ...The universal cluster expansion technique was used in this study to determine the binary phase diagrams for the transition metal carbonate precursors MCO3(M:Mn,Ni,Co).The use of mixed cathode materials in lithium-ion batteries such as NMC(Ni,Mn and Co)formulations,is a strategic approach to optimize performance,enhance safety and address cost and environmental considerations in the rapidly evolving field of energy storage.This study focuses on the cost issue related to lithium ion batteries by investigating the manganese rich NMC since manganese is more abundant and cost-effective.We doped MnCO3 with nickel and doped MnCO3 with cobalt then ran cluster expansion calculations to generate binary phases.The binary phase diagrams generated indicated that doping MnCO3 with nickel favours the Mn-rich side,while doping MnCO3 with cobalt favours 50%Mn-rich and 50%Co-rich.We further extracted the most stable structures from both binary diagrams and determined their electronic,mechanical and vibrational stabilities using DFT(density functional theory)calculations within the LDA(local gradient approximation)with Hubbard parameter(U).The electronic properties revealed that both materials are semiconductors due to their narrow energy band gap obtained while the mechanical properties showed that structures are mechanically stable since their necessary conditions for trigonal and triclinic systems were satisfied.展开更多
Based on principles of thermodynamics, it is derivd that in binary system the quasi-parabola regulation must be obeyedby the standard Gibbs free energy of formation of a compound.Extending to ternary system a quasi-pa...Based on principles of thermodynamics, it is derivd that in binary system the quasi-parabola regulation must be obeyedby the standard Gibbs free energy of formation of a compound.Extending to ternary system a quasi-paraboloid regulation also must be done. The stability of some intermetallic compounds in binary systems is decided展开更多
A micro-segregation model of solute elements in mushy zone with δ/γ transformation during solidification was established based on the regular hexagon transverse cross section of dendrite shape proposed by finite dif...A micro-segregation model of solute elements in mushy zone with δ/γ transformation during solidification was established based on the regular hexagon transverse cross section of dendrite shape proposed by finite difference method under the non-equilibrium solidification condition. The model was used to calculate the non-equilibrium pseudo binary Fe-C phase diagram and the strain of steels induced by variation of temperature in brittle temperature range. On the basis of the phase diagram and the strain, the strain curve in brittle temperature range as a function of carbon content for continuously fast strand was introduced and obtained, Solute elements change the position of the strain curve. And cooling rate changes the position arid the shape of the strain curve. The comprehensive formula of the strain as functions of solute elements and cooling rate in brittle temperature range has been obtained by nonlinear fitting program.展开更多
文摘The article raises the question of what to do with one of the main achievements of metal science in recent years—binary phase diagrams. These diagrams play a key role in the science of alloys and therefore their reliability must be complete. However, the discovery of the “ordering-separation” phase transition, which showed that in binary alloys at certain temperatures the sign of the chemical interatomic interaction changes (and, consequently, the microstructure changes), forces us to reconsider our ideas about those areas. Currently, these areas are designated on diagrams as areas of a “disordered solid solution.” This article proposes, using transmission electron microscopy, to study all the so-called solid solution regions, and apply the results obtained to the studied regions of the phase diagram.
文摘Based on the thermodynamical principle the new formula for calculation of heat of fusion and its error have been derived from binary phase diagrams which could be classified to eutectic,solid solution,degenerate eutectic and involving a compound phase diagram and so on.Using these formulae heats of fusion of some rare earth ox- ides have been predicted.
文摘The general relationship between binary phase diagrams and the thermodynamic properties was system- atically derived without any assumption.A procedure was presented to estimate the thermodynamic proper- ties from the binary phase diagrams.
文摘The relationship between the types of binary alloy phase diagramsof VIII and Ib group elements and the Men- deleev numbers wasdiscussed for the first time using the VIII and IB group elements assolvent metals (A) and the other elements as solute metals (B),basesd on their alloy phase diagram types. The Mendeleev numbers ofthe solvent metals and the solute metals were expressed as M_A andM_B, respectively. A two-dimension map of M_A/M_B was drawn. It isindi- cated that there is an oblique line in the map, which dividesthe binary alloy phase diagram types of solvent metals into twosymmetry parts, the phase diagram types of the other elements withsolvent metals located at the above or down of the line respectively,while on the line, △M = 0.
文摘In this paper a critical assessment and optimization of the phase diagrams and thermodynamic properties of the PrCl_3-MCl(M=Li,Na)and PrCl_3-MCl_2(M=Mg,Ca,Sr,Ba) binary systems have been per- formed.The assessed and optimized binary phase diagrams and thermodynamic data with self consistency are a better basis for constructing multicomponent phase diagrams.
基金This work was performed at MMC(Materials Modelling Centre)of the University of Limpopo and the CHPC(Centre for High Performance Computing)with the support of the South African Research Chair Initiative of the Department of Science and Technology is greatly appreciatedThe study was funded by the NRF(National Research Foundation)with grant number 128934,and this funding is really appreciated.
文摘The universal cluster expansion technique was used in this study to determine the binary phase diagrams for the transition metal carbonate precursors MCO3(M:Mn,Ni,Co).The use of mixed cathode materials in lithium-ion batteries such as NMC(Ni,Mn and Co)formulations,is a strategic approach to optimize performance,enhance safety and address cost and environmental considerations in the rapidly evolving field of energy storage.This study focuses on the cost issue related to lithium ion batteries by investigating the manganese rich NMC since manganese is more abundant and cost-effective.We doped MnCO3 with nickel and doped MnCO3 with cobalt then ran cluster expansion calculations to generate binary phases.The binary phase diagrams generated indicated that doping MnCO3 with nickel favours the Mn-rich side,while doping MnCO3 with cobalt favours 50%Mn-rich and 50%Co-rich.We further extracted the most stable structures from both binary diagrams and determined their electronic,mechanical and vibrational stabilities using DFT(density functional theory)calculations within the LDA(local gradient approximation)with Hubbard parameter(U).The electronic properties revealed that both materials are semiconductors due to their narrow energy band gap obtained while the mechanical properties showed that structures are mechanically stable since their necessary conditions for trigonal and triclinic systems were satisfied.
文摘Based on principles of thermodynamics, it is derivd that in binary system the quasi-parabola regulation must be obeyedby the standard Gibbs free energy of formation of a compound.Extending to ternary system a quasi-paraboloid regulation also must be done. The stability of some intermetallic compounds in binary systems is decided
基金Item Sponsored by National Basic Research Program of China(2010CB630806-2)
文摘A micro-segregation model of solute elements in mushy zone with δ/γ transformation during solidification was established based on the regular hexagon transverse cross section of dendrite shape proposed by finite difference method under the non-equilibrium solidification condition. The model was used to calculate the non-equilibrium pseudo binary Fe-C phase diagram and the strain of steels induced by variation of temperature in brittle temperature range. On the basis of the phase diagram and the strain, the strain curve in brittle temperature range as a function of carbon content for continuously fast strand was introduced and obtained, Solute elements change the position of the strain curve. And cooling rate changes the position arid the shape of the strain curve. The comprehensive formula of the strain as functions of solute elements and cooling rate in brittle temperature range has been obtained by nonlinear fitting program.
