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Designing high-strength titanium alloy using pseudo-spinodal mechanism through diffusion multiple experiment and calphad calculation

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Journal of Materials Science & Technology 2021年第15期74卷 78-88页

作者： Di Wu Libin Liu Lijun Zeng Wenguang Zhu Wanlin Wang Xiaoyong Zhang Junfeng Hou Baoliang Liu Jiafeng Lei Kechao Zhou State Key Laboratory of Powder Metallurgy Central South UniversityChangsha 410083China School of Material Science and Engineering Central South UniversityChangsha 410083China School of Metallurgy and Environment Central South UniversityChangsha 410083China School of Metallurgical Engineering Xi'an University of Architecture and TechnologyXi'an 710055China School of Materials Science&Engineering North Minzu UniversityYinchuan 750021China Xi'an Trianlge Defence Incorporated Company Xi'an710089China Institute of Metal Research Chinese Academy of SciencesShenyang 110016China

This study used the pseudo-spinodal mechanism to obtain the ultrafineαphase for designing highstrength titanium *** multiple experiments were designed to find the composition range of TM-x Mo-y V alloy(TM:Ti-4.5 Al-2 Cr-2.5 Nb-2 Zr-1 Sn)for obtaining ultrafineα*** results confirm that when the alloy composition is located near the intersection of theαandβphase free energy curves,the alloy will undergo pseudo-spinodal transformation and obtain the ultrafineα*** designed TM-6 Mo-3 V alloy has a yield strength of 1411 MPa and an elongation of 6.5%.The strength of the alloy depends on the thickness,fraction of theαphase and the solid solution strengthening effect of the alloying *** deformation mechanism of the alloy is the dislocation slip of theαandβphases and the twin deformation of theα*** large number ofα/βinterfaces produced by the fineαphase is the main reason for limiting the ductility of the *** use of the pseudo-spinodal mechanism combined with diffusion multiple experiments and calphad is an effective method for designing high-strength titanium alloys.

关键词： Pseudo-spinodal mechanism Alloy design calphad Diffusion multiple Strengthening mechanism

Research progress in calphad assisted metal additive manufacturing

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China Foundry 2024年第4期21卷 295-310页

作者： Ya-qing Hou Xiao-qun Li Wei-dong Cai Qing Chen Wei-ce Gao Du-peng He Xue-hui Chen Hang Su China Iron&Steel Research Institute Group Beijing 100081China Thermo-Calc Software AB SolnaSE-169Sweden KTH Royal Institute of Technology StockholmSE-100Sweden Central Iron and Steel Research Institute Beijing 100081China

Metal additive manufacturing(MAM)technology has experienced rapid development in recent *** both equipment and materials progress towards increased maturity and commercialization,material metallurgy technology based on high energy sources has become a key factor influencing the future development of *** calculation of phase diagrams(calphad)is an essential method and tool for constructing multi-component phase diagrams by employing experimental phase diagrams and Gibbs free energy models of simple *** combining with the element mobility data and non-equilibrium phase transition model,it has been widely used in the analysis of traditional metal *** development of calphad application technology for MAM is focused on the compositional design of printable materials,the reduction of metallurgical imperfections,and the control of microstructural *** endeavor carries considerable theoretical and practical *** paper summarizes the important achievements of calphad in additive manufacturing(AM)technology in recent years,including material design,process parameter optimization,microstructure evolution simulation,and properties ***,the limitations of applying calphad technology to MAM technology are discussed,along with prospective research directions.

关键词： metal additive manufacturing calphad integrated computational material engineering powder bed fusion material design microstructure simulation

Assessment of Co-Cr-Ni ternary system by calphad technique

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Rare Metals 2012年第1期31卷 75-80页

作者： Yang, Shuyu Jiang, Min Li, Hongxiao Liu, Yang Wang, Lei Key Laboratory for Anisotropy and Texture of Materials Ministry of Education Northeastern University Shenyang 110004 China

The Co-Cr-Ni ternary system was critically assessed using the calphad *** solution phases including the liquid,γ(Co,Ni),εCo and αCr phases were described by a substitutional solution ***·phase was characterized by a three-sublattice model of (Co,Ni)8Cr4(Co,Cr,Ni)18 in order to reproduce its homogeneity range determined by experiments.A self-consistent set of thermodynamic parameters for each phase was derived.

关键词： Co-Cr-Ni phase diagram calphad Co-based superalloys alloy design

Designing a high Si reduced activation ferritic/martensitic steel for nuclear power generation by using calphad method

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Journal of Materials Science & Technology 2019年第3期35卷 266-274页

作者： Chao Liu Quanqiang Shi Wei Yan Chunguang Shen Ke Yang Yiyin Shan Mingchun Zhao Key Laboratory of Nuclear Materials and Safety Assessment Institute of Metal Research Chinese Academy of Sciences School of Material Science and Engineering Central South University The State Key Laboratory of Rolling and Automation Northeastern University

A high Si reduced activation ferritic/martensitic(RAFM) steel for nuclear structure application is successfully designed by using calphad method. The main designed chemical composition is C 0.18–0.22%, Cr10.0–10.5%, W 1.0–1.5%, Si 1.0–1.3%, V+Ta 0.30–0.45%, and Fe in balance. High Si design brings excellent corrosion resistance, while low activation is advantageous in the nuclear waste processing. The experimental results indicate that the newly designed high Si RAFM steel had full martensitic structure and uniformly distributed fine second phase particles, and exhibited excellent mechanical properties and corrosion resistance. Compared to the P91 steel, this new RAFM steel designed by calphad method is expected to be a promising candidate used in nuclear power generation, which also provides a new and effective approach to the development of RAFM steel for nuclear application.

关键词： Ferritic/martensitic steel Alloy design calphad method Reduced activation High silicon

Development and application of phase diagrams for Li-ion batteries using calphad approach

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Progress in Natural Science:Materials International 2019年第3期29卷 265-276页

作者： Na Li Dajian Li Weibin Zhang Keke Chang Feng Dang Yong Du Hans J.Seifert Key Laboratory for Liquid-Solid Structural Evolution and Processing of Materials (Ministry of Education) Shandong University Institute for Applied Materials–Applied Materials Physics (IAM-AWP) Karlsruhe Institute of Technology (KIT) Engineering Laboratory of Advanced Energy Materials Ningbo Institute of Materials Technology and Engineering Chinese Academy of Sciences State Key Laboratory of Powder Metallurgy Central South University

Phase diagrams provide fundamental knowledge about design map of new electrode materials for Li-ion batteries. The calphad (CALculation of PHAse Diagrams) approach is widely applied to the development of phase diagrams and property diagrams in a thermodynamic language. Within the calphad framework, the theoretical modeling can be performed to predict phase equilibria, thermodynamics, electrochemical and physical properties of electrodes. This review provides the successful application of high quality calculated phase diagrams and thermodynamic property diagrams in calphad investigation to both cathodes and anodes of Li-ion batteries, including Li–Co–O, Li–Ni–O, Li–Co–Ni–O, Li–Mn–O, Li–Cu–O, Li–Si, Li–Sb and Li–Sn systems with. The intensive calphad-type research may also predict electrochemical properties, cell performance of the Li-ion batteries to achieve more efficient development of electrode materials.

关键词： Li-Ion battery Phase diagram calphad Thermodynamic property Electrochemical behavior

Stable and metastable phase equilibria in binary Mg-Gd system: A comprehensive understanding aided by calphad modeling

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Journal of Magnesium and Alloys 2019年第3期7卷 501-513页

作者： Huaijia Si Yuxun Jiang Ying Tang Lijun Zhang State Key Laboratory of Powder Metallurgy Central South UniversityChangsha 410083China School of Materials Science and Engineering Hebei University of TechnologyTianjin 300130China

In this paper,a comprehensive understanding of stable and metastable phase equilibria in binary Mg-Gd system was conducted with an aid of the CALculation of PHAse Diagram(calphad)***,thermodynamic descriptions of all the stable phases in the Mg-Gd system were re-assessed by considering all the experimental data in the *** discrepancy between the phase equilibria and thermochemical properties existing in the previous assessments was eliminated,and the better agreement with the experimental data was achieved in the present ***,the Gibbs energies for metastable β"-Mg3Gd and β"-Mg7Gd were constructed based on the first-principles and calphad computed results as well as their correlation,and then incorporated into the calphad *** model-predicted solvuses of(Mg)in equilibrium with the metastable β"-Mg7Gd and β'-Mg7Gd compounds showed very good agreement with the limited experimental ***,the presently obtained thermodynamic descriptions of both stable and metastable phases in the binary Mg-Gd system were further validated by realizing the quantitative Scheil-Gulliver solidification simulations of 5 as-cast Mg-Gd alloys,and the successful prediction of the precipitation sequences in Mg-15Gd and Mg-12Gd alloys during the aging process.

关键词： Mg-Gd system Phase equilibria Metastable phase calphad Precipitation sequence

Design and preparation of aluminum alloy with high thermal conductivity based on calphad and first-principles calculation

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China Foundry 2022年第3期19卷 225-237页

作者： Ye Wang Hui-jun Kang Yu Guo Hong-tao Chen Mao-liang Hu Ze-sheng Ji School of Materials Science and Chemical Engineering Harbin University of Science and TechnologyHarbin 150004China Key Laboratory of Materials Modification by Laser Ion and Electron Beams(Dalian University of Technology)Ministry of EducationDalian 116024LiaoningChina Key Laboratory of Solidification Control and Digital Preparation Technology(Liaoning Province) School of Materials Science and EngineeringDalian University of TechnologyDalian 116024LiaoningChina School of Science and Engineering Huzhou CollegeHuzhou 313000ZhejiangChina

To obtain the aluminum alloy with high thermal and mechanical properties,the effects of alloying elements and the second phases on the thermal conductivity of Al alloys were investigated by calphad and first-principles calculation,*** properties of the second phases,including Young's modulus,Poisson's ratio and minimum thermal conductivity,were systematically *** show that the ranking order of the effects of the alloying elements on the thermal conductivity is Mg>Cu>Fe>Si,and for Al-12Si alloys,the mathematical model of the relationship between the alloying elements and the thermal conductivity can be expressed as λ=ax^(2)-bx+c when the second phase precipitates in the *** kinds of ternary phases of Al-Fe-Si have higher deformation resistance,rigidity,theoretical hardness,Debye temperature and thermal conductivity than the other phases which possibly exist in the Al-12Si *** on the guidance of calphad and first-principles calculation,the optimized chemical composition of Al alloy with high conductivity is Al-11.5Si-0.4Fe-0.2Mg(wt.%)with a thermal conductivity of 137.50 W·m^(-1)·K^(-1)and a hardness of 81.3 HBW.

关键词： design and preparation calphad first-principles calculation thermal conductivity aluminum alloy

calphad技术在Co基粘结层合金制备中的应用

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稀有金属材料与工程 2020年第5期49卷 1657-1664页

作者：张朝储茂友沈剑韵刘宇阳白雪北京有色金属研究总院稀有金属冶金材料研究所北京100088 北京有色金属研究总院北京100088

利用calphad方法预测了Co基粘结层合金元素对相组成的影响,计算结果表明:Al对β′和γ相的析出量影响显著,Cr对σ相的析出量影响显著,从而确定了Al和Cr元素合适的成分范围分别于13%和22%附近。在此基础上计算了设计成分合金的相组成随... 详细信息

利用calphad方法预测了Co基粘结层合金元素对相组成的影响,计算结果表明:Al对β′和γ相的析出量影响显著,Cr对σ相的析出量影响显著,从而确定了Al和Cr元素合适的成分范围分别于13%和22%附近。在此基础上计算了设计成分合金的相组成随温度的变化规律,结果表明:合金于1208℃开始从基体β′相中析出γ相,974℃时,γ含量达到最高,随后将析出脆性的σ相。依据此相转变规律建议给出了合金的热处理工艺,1300℃固溶,结合1000℃时效处理。采用真空感应熔炼制备合金样品,铸态合金经上述热处理后得到β′+γ的两相组织,合金元素的偏析明显改善,非晶组织基本消除,得到较为理想的热障涂层粘结层用Co基合金靶材。

关键词： calphad Co基粘结层合金材料设计热处理

Development of thermophysical calculator for stainless steel casting alloys by using calphad approach

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China Foundry 2017年第5期14卷 353-358页

作者： In-Sung Cho K.D.Savelyev V.M.Golod Korea Institute of lndustrial Technology Korea Peter the Great St.Petersburg Polytechnic University Russia

The calculation of thermophysical properties of stainless steel castings and its application to casting simulation is discussed. It is considered that accurate thermophysical properties of the casting alloys are necessary for the valid simulation of the casting processes. Although previous thermophysical calculation software requires a specific knowledge of thermodynamics, the calculation method proposed in the present study does not require any special knowledge of thermodynamics, but only the information of compositions of the alloy. The proposed calculator is based on the calphad approach for modeling of multi-component alloys, especially in stainless steels. The calculator proposed in the present study can calculate thermophysical properties of eight-component systems on an iron base alloy(Fe-C-Si-Cr-Mn-Ni-Cu-Mo), and several Korean standard stainless steel alloys were calculated and discussed. The calculator can evaluate the thermophysical properties of the alloys such as density, heat capacity, enthalpy, latent heat, etc, based on full Gibbs energy for each phase. It is expected the proposed method can help casting experts to devise the casting design and its process easily in the field of not only stainless steels but also other alloy systems such as aluminum, copper, zinc, etc.

关键词： stainless steels casting simulation thermophysical properties calphad