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    Computational Materials Science

    Computational Materials Science

    JournalISSN 0927-0256eISSN 1879-0801中科院 材料科学 3区

    年发文量

    研究主题

    论文(14265)

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    1First-principles Study of Interfacial Stability and Vacancy Behavior at Al/L12-Al3X (X = Sc, Ti, Y, Zr) Interfaces in Al Alloys
    Xiantao Yan, Peng, Siyu Jia, Ketao Liang,Jianlong Chai,Yaqi Wang, Qiang Liu, Zhongbo Duan,Yuanli Xu
    2027
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    2Phase-field Modeling of Microstructure Evolution During Complex Thermal Cycles: Application to Martensitic Stainless Steels
    Jules L’Hostis,Marie-Noëlle Avettand-Fènoël,Manon Bonvalet-Rolland,Ludovic Thuinet

    A phase-field model is developed to simulate the microstructural evolution of a martensitic stainless steel, focusing on both martensite formation and simultaneous carbon partitioning during an experimental thermal cycle derived from a wire-arc additive manufacturing (WAAM) process. This directly incorporates the explicit equations of the CALPHAD formalism to determine the thermodynamic quantities necessary for simulating the microstructure of an Er410 NiMo steel across the entire range of temperatures experimentally measured during the thermal cycles, and taking into account local carbon content. The coupling of displacive transformation and diffusive carbon redistribution requires the development of a multi-time-step algorithm to handle both mechanisms involved. The resulting model yields several key insights, including the significant impact of the chosen elastic boundary conditions and noise parameters on the evolution of the martensite fraction. Under specific conditions, the martensite fraction exhibits a gradual increase when lowering the temperature, akin to Koistinen–Marburger curves. Simulations that couple martensitic transformation and carbon segregation reveal substantial partitioning during the initial cooling of a layer deposited by WAAM, with segregation amplitudes comparable to what has been observed experimentally. A pronounced dependence of carbon segregation on the propagation of the martensite/austenite interface during cooling and on the local arrangement of different martensite variants is observed. These results highlight the advantage of using a phase-field model, as it enables the consideration of complex morphologies such as those found in martensitic microstructures.

    2027
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    3A Scan Path-Informed Adaptive Remeshing Scheme for Process-Scale Simulations of Additive Manufacturing
    Kellis Kincaid,John Coleman,Alex Plotkowski
    2027
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    4A Hybrid AGL-APL Approach for Calculating Thermophysical Properties of Rare-Earth Phosphates
    Jelili Kazeem,Bishnu Pada Majee,Keith Bryce,Jie Lian,Liping Huang
    2027
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    5New Synthetic Spherulite Representation to Investigate Intra-Spherulitic Strain and Stress Heterogeneities
    M. Calvat, J. Grondin, O. Smerdova, S. Castagnet
    2027
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    高被引作者

    作者引用发文
    Georg Kresse659212
    Jürgen Furthmüller658911
    Hannes Jónsson122353
    Andri Arnaldsson121741
    Graeme A Henkelman121741
    Kristin Persson94078
    Anubhav Jain94077
    Shyue Ping Ong84897
    Gerbrand Ceder83488
    Geoffroy Hautier74245

    高产作者

    作者引用发文
    Siegfried Schmauder173071
    Yoshiyuki Kawazoe65740
    Wangyu Hu76237
    Huiqiu Deng63436
    Bel Abbes Bachir Bouiadjra75636
    Vadim V. Silberschmidt135335
    Britta Nestler71335
    Tomasz Sadowski235934
    Yong Du74431
    Rabah Khenata172630

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