Thermodynamic assessments of the Ag-Ni binary and Ag-Cu-Ni ternary systems

The phase diagram of the Ag-Ni binary system has been evaluated by using the calculation of phase diagrams (CALPHAD) method based on experimental data of the phase equilibria and thermodynamic properties. Gibbs free energies of the liquid and fcc phases were described by the subregular solution model with the Redlich-Kister equation. On the basis of the thermodynamic parameters of the Ag-Ni, Ag-Cu, and Cu-Ni systems, and experimental information of the phase equilibria in the Ag-Cu-Ni system, the thermodynamic assessment in the Ag-Cu-Ni system was carried out. The calculated results in both the Ag-Ni and Ag-Cu-Ni systems are in reasonable agreement with experimental data

Materials Genome Initiative and Nuclear Fuel Element Material

核能由于其高能量密度和低污染排放等优点,已经成为未来能源的重要组成部分。然而,民用核燃料材料因其特殊的放射性,实验研究的安全防护成本极高,尤其是; 经过辐照后的核燃料材料,分析和表征手段极其有限,如果采用传统的试错法材料研发方法,将会使材料的研发成本大幅提高,因此,材料基因工程的研究思路正是; 适合于新型民用核燃料材料研究的技术路线。本研究组多年来以开发新型民用核燃料元件材料为目标,通过第一性原理和CALPHAD技术的结合,先后建立了U; 、Pu等锕系元素的多组元热力学数据库,并建立了辐照场作用下的热力学模型,对辐照场作用下核燃料材料的相变热力学和动力学进行了深入研究,在热力学数据; 库的基础上,运用相场动力学模型对核燃料元件材料的凝固和时效过程组织演化规律进行了系统的研究。这种基于材料基因工程的多尺度、多组元的材料设计研发思; 路为我国新一代具有自主知识产权的民用核燃料元件材料的成分设计、组织控制、工艺优化、性能改善及服役时间预测提供了重要的理论基础,同时对材料基因工程; 方法在材料开发中的广泛应用具有重要意义。Nuclear energy is an important part of the future source of energy due; to their higher energy density and lower emission of pollutants.; However, the traditional research method of "trial-and-error" may result; in higher costs and lower efficiency because of the radioactivity of the; nuclear fuel element material. The idea of Materials Genome; Initiative(MGI) is suitable for the research and development of the; nuclear fuel element material. Focused on the nuclear fuel element; material,our research group developed a multi-component thermodynamic; database including U,Pu and other elements,by coupling CALPHAD method; and the first-principle method. Based on the thermodynamic database, the; thermodynamic model under irradiation was established and the phase; transformations under irradiation were systematically investigated. The; microstructure evolutions during solidification and aging were simulated; by using the Phase-Field method. The present multiscale and; multi-component materials design method based on MGI can provide; important information for the design of composition,microstructure; controlling and property improvement of nuclear fuels materials.中央高校基本科研业务费; 国家自然科学基金资助项

纯钚在辐照条件下相稳定性的热力学研究

Pu(钚)是一种十分重要的核工业原料,随温度变化会有不同的结构,并且辐照对其有着重要的影响。为了探究辐照强度、辐照时间对钚的相变化的影响,本研究在纯Pu的吉布斯(Gibbs)自由能计算基础上,通过考虑辐照条件下空位产生的过剩自由能,建立了纯Pu在辐照条件下的热力学模型。计算不同辐照条件下的温度-吉布斯自由能函数,得到了不同辐照强度下纯Pu的相图,分析不同辐照强度、辐照时间对其6个同素异构体相稳定性的影响。研究结果表明:辐照对较低温度下纯Pu的相稳定性影响较大,接近室温时出现了γ-Pu的相区,其稳定存在的温度范围会随着辐照的强度增强、辐照时间加长而扩大,而且辐照使α-Pu趋于稳定。本研究所建立的辐照条件下的纯Pu的相图为Pu基核燃料的设计提供重要的基础理论指导。科技部重点研发计划(No.2017YFB0702401);;中央高校基本科研业务费专项资金(No.20720170038)资助~

三元调幅分解型合金扩散偶中界面片层组织的相场模拟

采用相场动力学方法,研究了三元调幅分解型合金扩散偶中的浓度起伏、界面初始浓度差和组元原子迁移率对界面组织演化的影响.研究结果表明,由于扩散偶界面处浓度的突变引起化学势在扩散偶界面处的不连续变化,从而在扩散偶界面附近形成了两相交替排列的周期性片层组织,这种周期性片层组织的片层数随着初始浓度起伏的减小而增加.界面初始浓度差和组元原子迁移率对周期性片层组织的片层数影响较小,但对片层组织的形成时间和粗化过程影响较大.国家重点研发计划(2017YFB0702401);;中央高校基本科研业务费专项(20720170038,20720170048

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

Mechanical and functional properties of two-phase Ni53Mn 22Co6Ga19 high-temperature shape memory alloy with the addition of Dy

The effects of Dy addition on microstructure, martensitic transformation, mechanical and shape memory properties of the two-phase Ni53Mn 22Co6Ga19 high-temperature shape memory alloy were investigated. It is found that a small Dy addition results in the refinement of grain size, which can effectively improve the tensile ductility and strength of the two-phase Ni53Mn22Co 6Ga19 alloy. However, a Dy(Ni,Mn)4Ga precipitate forms in the alloys with the Dy addition, and its amount increases with an increase in the Dy addition. This change causes the ductility of the alloys to decrease when the Dy addition is further increased to 0.3 at.%. The results further show that the changes in the martensitic transformation temperature of the studied alloys can be attributed to the combined effects of the tetragonality (c/a) and electron concentration (e/a) of martensite. Additionally, the shape memory effects of the alloys are closely related to the refinement of grain size and the alloy strength. In this study, the (Ni 53Mn22Co6Ga19)99.8Dy 0.2 alloy exhibits a variety of good properties, including a high martensitic transformation starting temperature of 385.7 °C, a tensile ductility of 10.3% and a shape memory effect of 2.8%. ? 2013 IOP Publishing Ltd

Low-temperature Preparation of Anatase TiO_2 Powders by Hydrothermal Method

[中文文摘]以钛酸四丁酯为前驱体,采用热液法在低于100℃的条件下制备了纳米晶TiO2粉体。运用DSC、XRD和HRTEM对所获得的TiO2粉体进行表征。XRD结果表明:所得到的TiO2粉体都是锐钛矿相,颗粒大小随着热液处理温度(60～100℃)的升高而增大,由Scherrer公式计算,其粒径介于4.8～6.9nm。同时,研究了所获TiO2粉体在紫外光下降解亚甲基蓝的性质。[英文摘要]Nanocrystalline TiO2 in the anatase phase has been obtained by hydrothermal method with tetrabutyl titanate below 100 ℃. The synthesized powders were characterized by differential scanning calorimetry (DSC), X-ray diffraction (XRD), and high resolution transmission electron microscope (HRTEM). XRD results show that the synthesized powders are all anatase. The grain size of the powders increases with the increment of the hydrothermal temperature from 60 degrees to 100 degrees, calculated grain size is from 4.8 to 6.9 nm by Scherrer method. The samples were investigated for the photodegradation properties of methylene blue (MB) solutions exposed to UV light illumination