Based on the available experimental data,the Bi-Ni binary system was optimized thermodynamically by the CALPHAD method.The solution phases,including liquid,fcc_A1（Ni） and rhombohedral_A7（Bi）,were described as subs...Based on the available experimental data,the Bi-Ni binary system was optimized thermodynamically by the CALPHAD method.The solution phases,including liquid,fcc_A1（Ni） and rhombohedral_A7（Bi）,were described as substitutional solution phases,of which the excess Gibbs energies were expressed with the Redlich-Kister polynomial.The intermetallic compound,BiNi,was modeled using three sublattices（Bi）（Ni,Va）（Ni,Va） considering its crystal structure（NiAs-type） and the compatibility of thermodynamic database in the multi-component systems,while Bi3Ni was treated as a stoichiometric compound.Finally,a set of self-consistent thermodynamic parameters formulating the Gibbs energies of various phases in this binary system were obtained.The calculated results are in reasonable agreement with the reported experimental data.展开更多
The Fe-Ti binary system was re-assessed using the CALPHAD method in order to improve the capability of being extrapolated to a ternary or higher-order system. Compared with previous assessments, the main focus was put...The Fe-Ti binary system was re-assessed using the CALPHAD method in order to improve the capability of being extrapolated to a ternary or higher-order system. Compared with previous assessments, the main focus was put on the thermodynamic description of the two intermetallic compounds Fe2Ti and FeTi. The C14_Laves phase Fe2Ti was described by the two-sublattice model, which is widely used at present. By checking the homogeneity range on the boundary of the ternary systems involving the binary, the phase boundary of this compound was further confirmed. The FeTi phase with a BCC_B2 crystal structure was treated as the ordered phase of the BCC_A2 phase and a unified Gibbs energy function was used to describe both the ordered and disordered phases. Reproduction of the specific heat capacities of these compounds was another aspect paid particular attention to. Comprehensive comparisons of the calculated and experimental results regarding the phase diagram and thermodynamic properties show a good agreement between them and prove the validity of the present thermodynamic description.展开更多
On the basis of the experimental data of phase equilibria and thermochemical properties available from literatures, a critical assessment for the Ni?Yb binary system was carried out using the CALPHAD (calculation of p...On the basis of the experimental data of phase equilibria and thermochemical properties available from literatures, a critical assessment for the Ni?Yb binary system was carried out using the CALPHAD (calculation of phase diagrams) method. The liquid phase is modeled as the associate model with the constituent species Ni, Yb and YbNi3, owing to the sharp change of the enthalpy of mixing of liquid phase at the composition of around 25% Yb (mole fraction). The terminal solid solutions FCC_A1 (Ni/Yb) and BCC_A2 (Yb) are described by the substitutional solution model with the Redlich?Kister polynomial. The intermetallic compounds, Yb2Ni17, YbNi5, YbNi3, YbNi2, α-YbNi and β-YbNi, are treated as strict stoichiometric compounds, since there are no noticeable homogeneity ranges reported for these compounds. A set of self-consistent thermodynamic parameters for the Ni?Yb binary system are obtained. According to the presently assessed results, the thermochemical properties and the phase boundary data can be well reproduced.展开更多
The experimental phase equilibria of the Mn-Si-Zn system available in the literature were critically evaluated.Thermodynamic assessment of the Mn-Si-Zn system was then performed in the framework of CALPHAD(CALculation...The experimental phase equilibria of the Mn-Si-Zn system available in the literature were critically evaluated.Thermodynamic assessment of the Mn-Si-Zn system was then performed in the framework of CALPHAD(CALculation of PHAse Diagram) method on the basis of the experimental data in the literature.The optimal thermodynamic parameters of the ternary system were then obtained,yielding a good agreement with most of the experimental data.The complete liquidus projection and reaction scheme was also presented for the Mn-Si-Zn system.It is noteworthy that a stable closed liquid miscibility gap appears in the computed ternary phase diagrams,even though it is metastable in three boundary binaries.The occurrence of such a closed miscibility gap can be predicted by a criterion considering the general thermodynamic rules and the features of the three constituent binary systems.展开更多
基金Projects(50371104,50771106and50731002)supported by the National Natural Science Foundation of ChinaProject(2008K22)supported by the Scientific Research Foundation of Hunan Provincial Department of Land&Resources,ChinaProject supported by Geology Exploration Foundation of Hunan Provincial Department of Land&Resources,China
文摘Based on the available experimental data,the Bi-Ni binary system was optimized thermodynamically by the CALPHAD method.The solution phases,including liquid,fcc_A1（Ni） and rhombohedral_A7（Bi）,were described as substitutional solution phases,of which the excess Gibbs energies were expressed with the Redlich-Kister polynomial.The intermetallic compound,BiNi,was modeled using three sublattices（Bi）（Ni,Va）（Ni,Va） considering its crystal structure（NiAs-type） and the compatibility of thermodynamic database in the multi-component systems,while Bi3Ni was treated as a stoichiometric compound.Finally,a set of self-consistent thermodynamic parameters formulating the Gibbs energies of various phases in this binary system were obtained.The calculated results are in reasonable agreement with the reported experimental data.
基金Project (IP08-092009) supported by Sino Swiss Science and Technology Cooperation (SSSTC)Project (50971136) supported by the National Natural Science Foundation of ChinaProject (1343-71134001013) supported by the Scholarship Award for Excellent Doctoral Student granted by Ministry of Education of China
文摘The Fe-Ti binary system was re-assessed using the CALPHAD method in order to improve the capability of being extrapolated to a ternary or higher-order system. Compared with previous assessments, the main focus was put on the thermodynamic description of the two intermetallic compounds Fe2Ti and FeTi. The C14_Laves phase Fe2Ti was described by the two-sublattice model, which is widely used at present. By checking the homogeneity range on the boundary of the ternary systems involving the binary, the phase boundary of this compound was further confirmed. The FeTi phase with a BCC_B2 crystal structure was treated as the ordered phase of the BCC_A2 phase and a unified Gibbs energy function was used to describe both the ordered and disordered phases. Reproduction of the specific heat capacities of these compounds was another aspect paid particular attention to. Comprehensive comparisons of the calculated and experimental results regarding the phase diagram and thermodynamic properties show a good agreement between them and prove the validity of the present thermodynamic description.
基金Project(51271027)supported by the National Natural Science Foundation of ChinaProject(T201308)supported by Shenzhen Key Laboratory of Special Functional Materials of Shenzhen University,China
文摘On the basis of the experimental data of phase equilibria and thermochemical properties available from literatures, a critical assessment for the Ni?Yb binary system was carried out using the CALPHAD (calculation of phase diagrams) method. The liquid phase is modeled as the associate model with the constituent species Ni, Yb and YbNi3, owing to the sharp change of the enthalpy of mixing of liquid phase at the composition of around 25% Yb (mole fraction). The terminal solid solutions FCC_A1 (Ni/Yb) and BCC_A2 (Yb) are described by the substitutional solution model with the Redlich?Kister polynomial. The intermetallic compounds, Yb2Ni17, YbNi5, YbNi3, YbNi2, α-YbNi and β-YbNi, are treated as strict stoichiometric compounds, since there are no noticeable homogeneity ranges reported for these compounds. A set of self-consistent thermodynamic parameters for the Ni?Yb binary system are obtained. According to the presently assessed results, the thermochemical properties and the phase boundary data can be well reproduced.
基金supported by the National Natural Science Foundation of China (Grant Nos. 50831007 and 51071179) National Basic Research Program of China (Grant No. 2011CB610401)
文摘The experimental phase equilibria of the Mn-Si-Zn system available in the literature were critically evaluated.Thermodynamic assessment of the Mn-Si-Zn system was then performed in the framework of CALPHAD(CALculation of PHAse Diagram) method on the basis of the experimental data in the literature.The optimal thermodynamic parameters of the ternary system were then obtained,yielding a good agreement with most of the experimental data.The complete liquidus projection and reaction scheme was also presented for the Mn-Si-Zn system.It is noteworthy that a stable closed liquid miscibility gap appears in the computed ternary phase diagrams,even though it is metastable in three boundary binaries.The occurrence of such a closed miscibility gap can be predicted by a criterion considering the general thermodynamic rules and the features of the three constituent binary systems.
