Calculation of phase diagrams in AlxIn1-xAs/InP, AsxSb1-xAl/InP and AlxIn1-xSb/InSb nano-film systems

通讯作者地址: Liu, XJ (通讯作者), Xiamen Univ, Dept Mat Sci & Engn, Coll Mat, Res Ctr Mat Design & Applicat, Xiamen 361005, Peoples R China 地址: 1. Xiamen Univ, Dept Mat Sci & Engn, Coll Mat, Res Ctr Mat Design & Applicat, Xiamen 361005, Peoples R China 电子邮件地址: [email protected] models for calculation of phase diagrams of semiconductor thin films with different substrates were proposed by considering the contributions of strain energy, the self-energy of misfit dislocations and surface energy to Gibbs free energy. The phase diagrams of the AlxIn1-xAs and AsxSb1-xAl thin films grown on the InP (1 0 0) substrate, and the AlxIn1-xSb thin films grown on the Insb (1 0 0) substrate at various thicknesses were calculated. The calculated results indicate that when the thickness of film is less than 1 mu m, the strain-induced zinc-blende phase appears, the region of this phase extends with decreasing of the layer thickness, and there is small effect of surface energies of liquid and solid phases on the phase diagrams. (C) 2009 Elsevier B.V. All rights reserved.National Natural Science Foundation of China 50425101 50571084 Ministry of Science and Technology 2009DFA5217

Thermodynamic database of the phase diagrams in Cu-Fe base ternary systems

A thermodynamic database of the Cu-Fe-X [X: aluminum (Al), cobalt (Co), chromium (Cr), manganese (Mn), molybdenum (Mo), niobium (Nb), nickel (Ni), vanadium (V)] systems was developed by the CALPHAD (Calculation of Phase Diagrams) method, where the Gibbs energies of solution phases such as the liquid, face-centered-cubic (fcc), body-centered-cubic (bcc), and hexagonal-close-packed (hcp) phases are described by the subregular solution model, while the those of the bcc phase in the Cu-Fe-Al system and of all compounds are 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, much 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 Cu-Fe base alloys

Thermodynamic modeling of the Pb-U and Pb-Pu systems

通讯作者地址: Wang, CP (通讯作者), Xiamen Univ, Dept Mat Sci & Engn, Coll Mat, Xiamen 361005, Peoples R China 地址: 1. Xiamen Univ, Dept Mat Sci & Engn, Coll Mat, Xiamen 361005, Peoples R China 2. Xiamen Univ, Res Ctr Mat Design & Applicat, Xiamen 361005, Peoples R China 电子邮件地址: [email protected] thermodynamic assessments of the Pb-U and Pb-Pu binary systems were carried out using the CALPHAD (calculation of phase diagrams) method based on experimental data for thermodynamic properties and phase equilibria. The Gibbs free energies of the liquid, bcc, fcc, (alpha U), (beta U), (delta'Pu), (gamma Pu), (beta Pu) and (alpha Pu) phases were described by a subregular solution model with the Redlich-Kister equation, and those of the intermetallic compounds (Pb3U, PbU, PbPu3, Pb3Pu5, Pb4Pu5, Pb5Pu4, alpha Pb2Pu, beta Pb2Pu and Pb3Pu) by a two-sublattice model. The thermodynamic parameters for the two binary systems were optimized to consistently reproduce the available experimental data with satisfactory agreement. (C) 2010 Elsevier B.V. All rights reserved.National Natural Science Foundation of China 5077108

Experimental determination and thermodynamic calculation of the phase equilibria in the Cu-Cr-Nb and Cu-Cr-Co systems

通讯作者地址: Wang, CP (通讯作者), Xiamen Univ, Coll Mat, Dept Mat Sci & Engn, 422 Siming S Rd, Xiamen 361005, Peoples R China 地址: 1. Xiamen Univ, Coll Mat, Dept Mat Sci & Engn, Xiamen 361005, Peoples R China 2. Xiamen Univ, Res Ctr Mat Design & Applicat, Xiamen 361005, Peoples R China 3. Tohoku Univ, Grad Sch Engn, Dept Mat Sci, Sendai, Miyagi 9808579 Japan 电子邮件地址: [email protected] equilibria in the Cu-Cr-Nb and Cu-Cr-Co systems were, respectively, determined by metallography, X-ray diffraction (XRD) and scanning electron microscopy-energy dispersive X-ray (SEM-EDX) techniques. The thermodynamic assessments of the Cu-Cr-Nb and Cu-Cr-Co systems were carried out by using CALPHAD (CALculation of PHAse Diagrams) method on the basis of the experimental data measured by the present and previous works. The Gibbs free energies of the liquid and solid solution phases were described by the subregular solution model, and those of intermetallic compounds were described by the sublattice model. A consistent set of the thermodynamic parameters has been obtained, and the evaluated thermodynamic parameters lead to a better fit between calculated results and experimental data in both the Cu-Cr-Nb and Cu-Cr-Co systems. (C) 2008 Elsevier B.V. All rights reserved.National Natural Science Foundation of China 50425101 50771088 Ministry of Education, PR China 20050384003 707037 Core Research for Evolutional Science, and Technology (CREST) Japan Science and Technology Agency (JST

Thermodynamic assessments of the Bi-Nd and Bi-Tm systems

通讯作者地址: Liu, XJ (通讯作者), Xiamen Univ, Dept Mat Sci & Engn, Coll Mat, 422 Siming S Rd, Xiamen 361005, Fujian Peoples R China 地址: 1. Xiamen Univ, Dept Mat Sci & Engn, Coll Mat, Xiamen 361005, Fujian Peoples R China 2. Xiamen Univ, Res Ctr Mat Design & Applicat, Xiamen 361005, Fujian Peoples R China 3. Chongqing Univ, Coll Mat Sci & Engn, Chongqing 400045, Peoples R China 电子邮件地址: [email protected] using the calculation of phase diagrams (CALPHAD) method, the thermodynamic assessments of the Bi-Nd and Bi-Tm systems were carried out based on the available experimental data including thermodynamic properties and phase equilibria. Gibbs free energies of the liquid, hcp, bcc, dhcp and rho phases in the Bi-Ncl and Bi-Tm systems were modeled by the subregular solution model with the Redlich-Kister formula, and those of the intermetallic compounds (BiNd2, Bi3Nd5, Bi3Nd4, BiNd, Bi2Nd, BiTm and Bi3Tm5 compounds) in these two binary systems were described by the two-sublattice model. An agreement between the present calculated results and experimental data was obtained. (C) 2010 Elsevier B.V. All rights reserved.National Natural Science Foundation of China 50725413 Ministry of Education, PR China 707037 National Basic Research Program of China 2007CB613704 Ministry of Science and Technology, PR China 2009AA03Z101 Fujian Province and Xiamen City Departments of Science and Technology 2009I0024 3502Z2009300

Thermodynamic database of the phase diagrams in Cu-Fe base ternary systems

A thermodynamic database of the Cu-Fe-X [X: aluminum (Al), cobalt (Co), chromium (Cr), manganese (Mn), molybdenum (Mo), niobium (Nb), nickel (Ni), vanadium (V)] systems was developed by the CALPHAD (Calculation of Phase Diagrams) method, where the Gibbs energies of solution phases such as the liquid, face-centered-cubic (fcc), body-centered-cubic (bcc), and hexagonal-close-packed (hcp) phases are described by the subregular solution model, while the those of the bcc phase in the Cu-Fe-Al system and of all compounds are 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, much 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 Cu-Fe base alloys

Experimental determination of phase equilibria in the Fe-Nb-V ternary system

通讯作者地址: Wang, CP (通讯作者), Xiamen Univ, Dept Mat Sci & Engn, Coll Mat, 422 Siming S Rd, Xiamen 361005, Peoples R China 地址: 1. Xiamen Univ, Dept Mat Sci & Engn, Coll Mat, Xiamen 361005, Peoples R China 2. Xiamen Univ, Res Ctr Mat Design & Applicat, Xiamen 361005, Peoples R China 3. Xian Res Inst Hitech, Xian 710025, Peoples R China 电子邮件地址: [email protected] phase equilibria in the Fe-Nb-V ternary system were investigated by means of optical microscopy, electron probe microanalysis and X-ray diffraction. Four isothermal sections in the Fe-Nb-V ternary system at 1000 degrees C, 1100 degrees C, 1200 degrees C and 1300 degrees C were firstly experimentally established. Present experimental results indicate that: (1) there is a large (Nb, V) continuous bcc solid solution; (2) there are the larger solubilities of V in the FeNb and Fe2Nb phases. The newly determined phase equilibria in this system will provide important support for the development of hydrogen storage materials and microalloyed steels. (C) 2009 Elsevier B.V. All rights reserved.National Natural Science Foundation of China 50425101 50771087 50771088 Ministry of Education, P.R. China 707037 Ministry of Science and Technology 2009DFA5217

Thermodynamic assessments of the Ag-Tb and Ag-Ho systems

通讯作者地址: Liu, XJ (通讯作者), Xiamen Univ, Coll Mat, Dept Mat Sci & Engn, Xiamen 361005, Peoples R China 地址: 1. Xiamen Univ, Coll Mat, Dept Mat Sci & Engn, Xiamen 361005, Peoples R China 2. Xiamen Univ, Res Ctr Mat Design & Applicat, Xiamen 361005, Peoples R China 3. Xiamen Univ, Coll Chem & Chem Engn, Xiamen 361005, Peoples R China 4. Chongqing Univ, Coll Mat Sci & Engn, Chongqing 400045, Peoples R China 5. Tohoku Univ, Grad Sch Engn, Dept Mat Sci, Sendai, Miyagi 9808579 Japan 电子邮件地址: [email protected] phase diagrams and thermodynamic properties in the Ag-Tb and Ag-Ho binary systems have been assessed by using the CALPHAD (Calculation of Phase Diagrams) method on the basis of the experimental data including the thermodynamic properties and phase equilibria. The Gibbs free energies of the liquid, bcc, fcc and hcp phases were described by the substitution solution model with excess energy expressed by Redlich-Kister polynomial, and those of intermetallic compounds (Ag2Tb, AgTb, Ag2Ho and AgHo phases) were treated as stoichiometric compounds, and Ag51Tb14 and Ag51Ho14 phases were modeled by the sublattice model in these two binary systems. The thermodynamic parameters of each phase in the Ag-Tb and Ag-Ho binary systems were obtained, and an agreement between the calculated results and experimental data was obtained in each binary system. (C) 2009 Elsevier B.V. All rights reserved.National Natural Science Foundation of China 50425101 50771087 50771088 50725413 Ministry of Education, PR China 707037 National Basic Research Program of China 2007CB613704 Japan Science and Technology Agency (JST