By using CALPHAD (Calculation of Phase Diagram) technique the optimization and calculation of the binary systems of TbCl_3-ACl (A= Li, Na, K, Rb, Cs) were carried out. For describing the Gibbs free energy of liquid ph...By using CALPHAD (Calculation of Phase Diagram) technique the optimization and calculation of the binary systems of TbCl_3-ACl (A= Li, Na, K, Rb, Cs) were carried out. For describing the Gibbs free energy of liquid phase in these systems the new modified quasichemical model in the pair-approximation for short-range ordering was used. From measured phase equilibria data and experimental integral properties the TbCl_3-ACl phase diagrams were optimized and calculated. A set of thermodynamic functions was optimized based on an interactive computer-assisted analysis. The calculated phase diagrams and thermodynamic data are self-consistent.展开更多
The diagram of Ag-Cu-Ge system was constructed from the investigation of 13 internal sec- tions by DTA heating as well as cooling curves in an atomsphere of dry N_2 . The phase dia- gram is subdivided into two pseudo-...The diagram of Ag-Cu-Ge system was constructed from the investigation of 13 internal sec- tions by DTA heating as well as cooling curves in an atomsphere of dry N_2 . The phase dia- gram is subdivided into two pseudo-ternary systems shown as Ag-Cu-Cu_3Ge and Ag-Cu_3Ge-Ge. Both systems belong to simple eutectic type. The ternary eutectic points lie in.' E_1, Ag(22.0)-Cu(58.8)-Ge(19.2), 632℃ and E_2 , Ag(44.3)-Cu(29.5)-Ge(26.2), 533℃. The three side binary systems were redetermined.展开更多
Detailed studies of the structures, magnetic properties and photodimerization of a series of formato-bridged MOFs with the general formula M2(HCOO)3(4,4′-bpe)3(H2O)3(X) (4,4′-bpe = 4,4′-bipyridylethylene, M = Mn (1...Detailed studies of the structures, magnetic properties and photodimerization of a series of formato-bridged MOFs with the general formula M2(HCOO)3(4,4′-bpe)3(H2O)3(X) (4,4′-bpe = 4,4′-bipyridylethylene, M = Mn (1-X-), X- = ClO4-, NO3-, BF4-, I-, Br-; M = Co (2-X-), X- = ClO4-, NO3-; M = Zn (3-X-), X- = NO3-) were reported. Careful magnetic measurements on an oriented single crystal of 1-ClO4- determined the spin-flop magnetic phase diagram and some intrinsic parameters, such as the intralayer coupling J, the anisotropy field HA and the exchange field HE. Different anions can remarkably tune the magnetic properties of 1-X-, especially the critical fields of the spin-flop transition. Compound 2-ClO4- remained paramagnetic down to 2 K.展开更多
As the basis of modern industry, the roles materials play are becoming increasingly vital in this day and age. With many superior physical properties over conventional fluids, the low melting point liquid metal materi...As the basis of modern industry, the roles materials play are becoming increasingly vital in this day and age. With many superior physical properties over conventional fluids, the low melting point liquid metal material, especially room-temperature liquid metal, is recently found to be uniquely useful in a wide variety of emerging areas from energy, electronics to medical sciences. However, with the coming enormous utilization of such materials, serious issues also arise which urgently need to be addressed. A biggest concern to impede the large scale application of room-temperature liquid metal technologies is that there is currently a strong shortage of the materials and species available to meet the tough requirements such as cost, melting point, electrical and thermal conductivity, etc. Inspired by the Material Genome Initiative as issued in 2011 by the United States of America, a more specific and focused project initiative was proposed in this paper--the liquid metal material genome aimed to discover advanced new functional alloys with low melting point so as to fulfill various increasing needs. The basic schemes and road map for this new research program, which is expected to have a worldwide significance, were outlined. The theoretical strategies and experimental methods in the research and development of liquid metal material genome were introduced. Particularly, the calculation of phase diagram （CALPHAD） approach as a highly effective way for material design was discussed. Further, the first-principles （FP） calculation was suggested to combine with the statistical thermo- dynamics to calculate the thermodynamic functions so as to enrich the CALPHAD database of liquid metals. When the experimental data are too scarce to perform a regular treatment, the combination of FP calculation, cluster variation method （CVM） or molecular dynamics （MD）, and CALPHAD, referred to as the mixed FP-CVM- CALPHAD method can be a promising way to solve the problem. Except for the theoretical strategies, severa展开更多
基金Projects supported by the National Natural Science Foundation of China (59434080) Foundation of Natural Science of AnhuiProvince (00046509)+1 种基金 Foundation of Natural Science of Anhui Education Committee (2000j1090) and Youth Foundation of Anhui Normal
文摘By using CALPHAD (Calculation of Phase Diagram) technique the optimization and calculation of the binary systems of TbCl_3-ACl (A= Li, Na, K, Rb, Cs) were carried out. For describing the Gibbs free energy of liquid phase in these systems the new modified quasichemical model in the pair-approximation for short-range ordering was used. From measured phase equilibria data and experimental integral properties the TbCl_3-ACl phase diagrams were optimized and calculated. A set of thermodynamic functions was optimized based on an interactive computer-assisted analysis. The calculated phase diagrams and thermodynamic data are self-consistent.
文摘The diagram of Ag-Cu-Ge system was constructed from the investigation of 13 internal sec- tions by DTA heating as well as cooling curves in an atomsphere of dry N_2 . The phase dia- gram is subdivided into two pseudo-ternary systems shown as Ag-Cu-Cu_3Ge and Ag-Cu_3Ge-Ge. Both systems belong to simple eutectic type. The ternary eutectic points lie in.' E_1, Ag(22.0)-Cu(58.8)-Ge(19.2), 632℃ and E_2 , Ag(44.3)-Cu(29.5)-Ge(26.2), 533℃. The three side binary systems were redetermined.
文摘Detailed studies of the structures, magnetic properties and photodimerization of a series of formato-bridged MOFs with the general formula M2(HCOO)3(4,4′-bpe)3(H2O)3(X) (4,4′-bpe = 4,4′-bipyridylethylene, M = Mn (1-X-), X- = ClO4-, NO3-, BF4-, I-, Br-; M = Co (2-X-), X- = ClO4-, NO3-; M = Zn (3-X-), X- = NO3-) were reported. Careful magnetic measurements on an oriented single crystal of 1-ClO4- determined the spin-flop magnetic phase diagram and some intrinsic parameters, such as the intralayer coupling J, the anisotropy field HA and the exchange field HE. Different anions can remarkably tune the magnetic properties of 1-X-, especially the critical fields of the spin-flop transition. Compound 2-ClO4- remained paramagnetic down to 2 K.
文摘As the basis of modern industry, the roles materials play are becoming increasingly vital in this day and age. With many superior physical properties over conventional fluids, the low melting point liquid metal material, especially room-temperature liquid metal, is recently found to be uniquely useful in a wide variety of emerging areas from energy, electronics to medical sciences. However, with the coming enormous utilization of such materials, serious issues also arise which urgently need to be addressed. A biggest concern to impede the large scale application of room-temperature liquid metal technologies is that there is currently a strong shortage of the materials and species available to meet the tough requirements such as cost, melting point, electrical and thermal conductivity, etc. Inspired by the Material Genome Initiative as issued in 2011 by the United States of America, a more specific and focused project initiative was proposed in this paper--the liquid metal material genome aimed to discover advanced new functional alloys with low melting point so as to fulfill various increasing needs. The basic schemes and road map for this new research program, which is expected to have a worldwide significance, were outlined. The theoretical strategies and experimental methods in the research and development of liquid metal material genome were introduced. Particularly, the calculation of phase diagram （CALPHAD） approach as a highly effective way for material design was discussed. Further, the first-principles （FP） calculation was suggested to combine with the statistical thermo- dynamics to calculate the thermodynamic functions so as to enrich the CALPHAD database of liquid metals. When the experimental data are too scarce to perform a regular treatment, the combination of FP calculation, cluster variation method （CVM） or molecular dynamics （MD）, and CALPHAD, referred to as the mixed FP-CVM- CALPHAD method can be a promising way to solve the problem. Except for the theoretical strategies, severa
