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| 1 | First-principles Study of NiAl Alloyed with Rare Earth Element Ce显示文摘The structural, elastic, and electronic properties of NiAl alloyed with rare earth element (REE) Ce have been investigated by using density functional theory (DFT). It is found that Ce has a strong Al site preference and causes lattice distortion of NiAl. The calculation of elastic constants shows that Ce increased both the hardness and the ductility of NiAl, which could be explained by the formation of new ionic bonds between Al (and Ni) and Ce and the enhancement of covalent bonds in Ni8Al7Ce. Our results are in good agreement with the available experimental data and other theoretical results. | You Wang Junqi He Mufu Yan Chonggui Li Liang Wang YeZhou | 2011 | Journal of Materials Science & Technology2011，27，8： | 5 |
| 2 | MATHEMATICAL MODELS OF NITROGEN CONCENTRATION PROFILE OF ION NITRIDED LAYERS AND COMPUTER SIMULATION显示文摘The mathematical models of the kinetics of the layer growth at different ion nitriding condi-tions of armco iron.steels 45,40Cr,42CrMo and 38CrMoAl have been established.Based onthese models the expression of nitrogen concentration profile of ion nitrided layers have beendeduced with profile simulating method.They areC=Cmin+(P4)/(ξ1-x)+(P5)/(ξ102)(ξ1-x)2Cγ′=Cminγ′+(P1)/(ξ21)(ξ2-x)+(P2)/(ξ212)(ξ2-x)2Cα=Cminα+(C33)/(C33)/(ξ32)(ξ3-x)3Using these models,the kinetics of layer growth and the nitrogen concentration profile of ionnitrided layers were sinulated on Apple-Ⅱ computer.Results show that the simulated curvescoincide quite well with the experimental data. | XIA Lifang YAN Mufu Harbin Institute of Technology,Harbin,China Laboratory of Metal Materials and Heat treatment,Harbin Institute of Technology,Harbin,China | 1989 | Acta Metallurgica Sinica(English Letters)1989，2，7： | 5 |
| 3 | TEM observation of precipitation phase produced during tempering of steel AerMet100 and first principles calculations of phase evolution显示文摘The microstructure evolution law and the structure of precipitates produced during the tempering of steel AerMet100 based on TEM observation and the calibration of diffraction spot were revealed.The electronic structure and the stability of the MoxCr2-xC phase were calculated using the plane-wave pseudo-potential method on basis of density functional theory.TEM observations show that the precipitation phases Fe3C and Fe2-xCx(x=0.05~0.14) between martensite lath are produced at 425 and 480 ℃,respectively.The increase of tempering temperature or time can lead to the redissolution of both phases Fe3C and Fe2-xCx,and also lead to the precipitation of the phase Cr2C in martensite lath.The calculation results of formation energies and the density of state(DOS) demonstrate that in point of MoxCr2-xC structures formed during tempering,the early precipitation phase is Cr2C and finally later evolves into Mo2C phase with diffusing of incorporation of Mo atom into the Cr2C crystal cell,lattice,which can results in a energy decreases of the structure MoxCr2-xC phase with the increase of | WANG Xiangrong,YAN Mufu,and MENG Qingchang School of Materials Science and Engineering,Harbin Institute of Technology,Harbin 150001,China | 2007 | Rare Metals2007，26，S1： | 3 |
| 4 | High-throughput 3D reconstruction of stochastic heterogeneous microstructures in energy storage materials显示文摘Stochastic heterogeneous microstructures are widely applied in structural and functional materials,playing a crucial role in determining their performance.X-ray tomography and focused ion beam serial sectioning are frequently used methods to reconstruct three-dimensional(3D)microstructures,yet are demanding techniques and are resolution-limited.Here,a highthroughput multi-stage 3D reconstruction method via distance correlation functions is developed using a single representatively large-sized 2D micrograph for stochastic microstructures,and verified by X-ray micro-tomography datasets of isotropic and anisotropic solid oxide fuel cell electrodes.This method provides an economic,easy-to-use and high-throughput approach for reconstructing stochastic heterogeneous microstructures for energy conversion and storage devices,and can readily be extended to other materials. | Yanxiang Zhang Mufu Yan Yanhong Wan Zhenjun Jiao Yu Chen Fanglin Chen Changrong Xia Meng Ni | 2019 | npj Computational Materials2019，，1： | 3 |
| 5 | Microstructure and Wear Resistance of in situ Formed Duplex Coating Fabricated by Plasma Nitriding Ti Coated 2024 Al Alloy显示文摘In this study, plasma nitriding was carried out on pure titanium film coated 2024 Al alloy to improve its surface mechanical property. Ti film with the thickness of 3.0 mm was firstly fabricated by means of magnetron sputtering method. Then, the Ti coated specimen was subjected to plasma atmosphere comprising 40% N2e60% H2 at 430 C for 8 h. The microstructures of the nitrided specimens were characterized by X-ray diffraction and scanning electron microscopy. Microhardness tester and pin-on-disc tribometer were used to test the mechanical properties of the untreated and nitrided specimen. The results showed that the surface of the nitrided specimen was composed of three layers(i.e. the outside nitride Ti N0.3layer, the middle Al3 Ti layer and the inside Al18Ti2Mg3 layer). The surface hardness and wear resistance of 2024 Al alloy were increased simultaneously by duplex treatment. The untreated specimen exhibited severe adhesive wear while the nitrided one behaved in middle abrasive wear. | Fanyong Zhang Mufu Yan | 2014 | Journal of Materials Science & Technology2014，30，12： | 2 |
| 6 | Is 2D stereological method good enough for quantification of solid oxide fuel cell electrode microstructure?显示文摘Nowadays,by the significant progresses in the development of solid oxide fuel cell(SOFC)materials and the thin-film fabrication methods for electrolyte,the performance of SOFC has been dominated by the microstructures of electrodes[1,2].Based on the first generation electrodes consisting of a single phase catalyst,the new generation electrodes consisting of interpenetrating percolating multiple phases with multiple functionalities have been usually employed in commercially-viable SOFCs[3].As | Yanxiang Zhang Jingbo Ma Mufu Yan | 2016 | Science Bulletin2016，61，17： | 2 |
| 7 | Electronic structure and properties of LaNi_5 compound from first principles显示文摘The energy,electronic structure,and magnetic and mechanical properties of LaNi5 compound have been studied by the first-principles method based on the density functional theory.The results show that the calculated lattice parameters of LaNi5 compound are almost the same with the experimental ones,and the compound is easy to form and very stable.The bond between La and Ni1 atoms is an ionic bond,and electrostatic attraction effect exists between Ni atoms.The farther the distance between Ni atoms in the LaNi5 crystal cell is,the stronger the electrostatic attraction effect is.LaNi5 intermetallic compound is ductile and ferromagnetic.The calculated hardness value of LaNi5 compound is 7.04 GPa,and the calculated elastic properties are close to the experimental results. | WU Yeqiong YAN Mufu | 2010 | Rare Metals2010，29，4： | 2 |
| 8 | Numerical Simulation of Carbon Concentration Profiles in Case Layer of Steel 20 RE-Carburized in Multipurpose Furnace with Drip-Feed Atmosphere显示文摘The carburizing process has been successfully carried out in multipurpose furnace employing the drip-feed atmosphere with the addition of rare earth (RE). The carbon transfer coefficients (BRE) and mean diffusion coefficient (DRE) were calculated respectively based on the kinetics of the specimens weigh gain per unit area and the carburized layer growth. The results show that the BRE and DRE are all increased on basis of the incorporation of rare earth. In addition, the mathematical models of the carbon concentration profile under different carburizing conditions and the carbon diffusion coefficient DSRE (at x=0 for carburizing time t>0) have been deduced using the profile simulation method. Computer simulation results show that the simulated curves coincide quite well with the experimental data. | Mufu Yan, Jihong Yan, Zhiru Liu 1.School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001, P. R.China 2.Department of Automation, Tsinghua University, Beijing 100084, P. R. China | 2000 | Journal of Shanghai Jiaotong university(Science)2000，5，1： | 2 |
| 9 | Phase Field Simulation for Grains Evolution of 17-4PH Steel During Cyclic Heat Treatment显示文摘A phase field model is developed to simulate the grain evolution of 17-4PH steel during cyclic heat treatment (CHT). Our simulations successfully reproduce the grain morphologies of every CHT. In the process of every CHT, phase transformation recrystallization happens. The recrystallized grains appear mainly on the original grain boundaries. The average grain size of 13.2 μm obtained by 1040℃×1 h solution treatment for this experimental steel can be refined to 2.2 μm after five CHT's. Furthermore, the effects of phenomenological parameters in our model are discussed. | Yuan YOU Mufu YAN Chengsong ZHANG | 2013 | Acta Metallurgica Sinica(English Letters)2013，26，2： | 1 |
| 10 | Effect of proportion of γ′-Fe4N in compound layer produced during plasma nitriding on diffusion coefficient of lanthanum显示文摘 | Mufu Yan Tom Bell | 2001 | Journal of Materials Science Letters2001，，16： | 1 |
| 11 | Mathematical Models and Computer Simulation of Nitrogen Concentration Profiles in Pulse Plasma Nitrided Layers显示文摘Two materials, pure Fe and pure Al, were nitrided in a pulse plasma nitriding facility. The nitrogen profiles in surface layers and the surface phase structures of specimens nitrided at 500℃ for 8 h for Fe and for 6 h for Al were measured using the glow discharge spectrometry and an X-ray diffractometer, respectively. XRD results indicate that the compound layer with hcp crystal structure (AIN) was formed on the top of Al substrate. During nitriding of Fe, the compound layer growth conforms to parabolic law and the surface nitrogen concentration change little with increasing the nitriding time. The surface nitrogen content of nitrided Al specimens is less than theoretical value 34.17 wt pct of AIN. The mathematical models of nitrogen concentration profiles in the surface layer of nitrided Al specimen have been established based on the research of the kinetics of pulse plasma nitriding of Fe and the nitrogen concentration profiles were also simulated. Results show that the predicted curves agree basically with the experimental data. | Mufu YAN Qingchang MENG Jihong YAN | 2003 | Journal of Materials Science & Technology2003，19，z1： | 1 |
| 12 | Effect of proportion of γ′-Fe4N in compound layer produced during plasma nitriding on diffusion coefficient of lanthanum显示文摘 | Mufu Yan Tom Bell | 2001 | Journal of Materials Science Letters2001，，16： | 1 |
| 13 | Mathematical Models and Computer Simulation of Nitrogen Concentration Profiles in Pulse Ion Nitrided Layers显示文摘 | Mufu Yan, Jihong Yan, Lifang Xia, Yong Sun, Tom Bell 1.School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001, P. R. China 2.Department of Automation, Tsinghua University, Beijing 100084, P. R. China 3.School of Meta | 2000 | Journal of Shanghai Jiaotong university(Science)2000，5，1： | 1 |
| 14 | First principles study on effect of lanthanum on nitrogen diffusion in ε-Fe_3N phase显示文摘The effect of lanthanum(La) on nitrogen atom diffusion in ε-Fe3N phase produced during nitriding with and without rare earth addition were studied based on the density function theory of first principles and the quantum mechanics program CASTEP code of Material Studio software.Calculated results show that the presence of La in ε-Fe3N phase can lead to the shrinks of a and b axis and the elongation of c axis of ε-Fe3N crystal cell.The total energy and the stability of the crystal cell with La are lower and higher than that without La,respectively.Diffusion activation energy of nitrogen atom in ε-Fe3N phase with La is 1.01 eV smaller than that in ε-Fe3N phase without La.This is the main reason why rare earth elements diffusing into compound layer produced during nitriding can accelerate the nitriding process or shorten the nitriding duration. | WU Yeqiong,and YAN Mufu School of Materials Science and Engineering,Harbin Institute of Technology,Harbin 150001,China | 2007 | Rare Metals2007，26，S1： | 0 |
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