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Ab initio study of the phase stability in paramagnetic duplex steel alloys

机译:从头开始研究顺磁性双相钢合金的相稳定性

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摘要

Duplex stainless steels have many superior properties compared to conventional steels, this being mainly due to their microstructure containing approximately equal amount of ferrite and austenite phases formed by iron, chromium (or Cr equivalent), and nickel (or Ni equivalent). Using computational methods based on first-principles theories, the phase stability of paramagnetic Fe_(1-c-n)Cr_cNi_n alloys (0.12≤c≤0.32 and 0.04 ≤n≤0.32) at high temperatures (approx> 1000 K) is addressed. It is shown that the stabilization of the ferrite-austenite two-phase field in duplex steels is a result of complex interplay of several competing phenomena. Taking into account only the formation energies yields a complete phase separation, strongly overestimating the two-phase region. The formation energies are calculated to be lower for the austenite than for the ferrite, meaning that the configurational entropy has a more significant impact on the stability field of the austenitic phase. The magnetic and vibrational free energies have opposite effects on the phase stability. Namely, the magnetic entropy favors the ferrite phase, whereas the vibrational free energy stabilizes the austenite phase. Combining the formation energies with the magnetic, vibrational, and configurational free energies, a region of coexistence between the two phases is obtained, in line with former thermodynamic assessments as well as with experimental observations.
机译:与常规钢相比,双相不锈钢具有许多优越的性能,这主要是由于其显微组织包含大约等量的铁,铬(或Cr等价物)和镍(或Ni等价物)形成的铁素体和奥氏体相。使用基于第一性原理的计算方法,研究了顺磁性的Fe_(1-c-n)Cr_cNi_n合金(0.12≤c≤0.32和0.04≤n≤0.32)在高温(大约1000 K)下的相稳定性。结果表明,双相钢中铁素体-奥氏体两相场的稳定是多种竞争现象相互影响的结果。仅考虑形成能就可产生完全的相分离,从而大大高估了两相区域。计算得出,奥氏体的形成能比铁素体的形成能低,这意味着构型熵对奥氏体相的稳定性场具有更大的影响。磁自由能和振动自由能对相位稳定性有相反的影响。即,磁熵有利于铁素体相,而振动自由能使奥氏体相稳定。与以前的热力学评估和实验观察相结合,将地层能与磁能,振动能和构型自由能结合在一起,可以得到两相之间的共存区域。

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  • 来源
    《Physical review》 |2009年第4期|024108.1-024108.8|共8页
  • 作者单位

    Department of Mathematics and Physics, Lappeenranta University of Technology, P.O. Box 20, F1N-53851 Lappeenranta, Finland;

    Department of Mathematics and Physics, Lappeenranta University of Technology, P.O. Box 20, F1N-53851 Lappeenranta, Finland;

    Department of Applied Physics, Helsinki University of Technology, P.O. Box 1100, FI-02015 HUT Espoo, Finland;

    Department of Physics and Astronomy, University of Turku, FIN-20014 Turku, Finland Department of Information Technology, Abo Akademi, Fin-20500 Turku, Finland Department of Materials Science and Engineering, Applied Materials Physics, Royal Institute of Technology, Stockholm SE-100 44, Sweden;

    Department of Physics and Astronomy, University of Turku, FIN-20014 Turku, Finland;

    Department of Physics and Astronomy, University of Turku, FIN-20014 Turku, Finland;

    Department of Materials and Mechanics of Components, EDF R&D, F-77250 Moret-sur-Loing, France;

    Department of Materials Science and Engineering, Applied Materials Physics, Royal Institute of Technology, Stockholm SE-100 44, Sweden Department of Physics and Materials Science, Division for Materials Theory, Uppsala University, SE-75121 Uppsala, Sweden;

    Department of Materials Science and Engineering, Outokumpu Stainless Research Foundation, Royal Institute of Technology, Stockholm SE-100 44, Sweden;

    Department of Materials Science and Engineering, Applied Materials Physics, Royal Institute of Technology, Stockholm SE-100 44, Sweden Department of Physics and Materials Science, Division for Materials Theory, Uppsala University, SE-75121 Uppsala, Sweden Research Institute for Solid State Physics and Optics, P.O. Box 49, Budapest H-I525, Hungary;

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  • 正文语种 eng
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  • 关键词

    total energy and cohesive energy calculations; fe and its alloys; new materials: theory; design; and fabrication;

    机译:总能量和内聚能计算;Fe及其合金;新材料:理论;设计;和制造;

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