Determination of the phase diagram from interatomic potentials: The iron–chromium case |
| |
| Authors: | G Bonny RC Pasianot EE Zhurkin M Hou |
| |
| Affiliation: | 1. SCK?CEN, Nuclear Materials Science Institute, Boeretang 200, B-2400 Mol, Belgium;2. CAC-CNEA, Depto. de Materiales, Avda. Gral. Paz 1499, 1650 San Martín, Pcia. Buenos Aires, Argentina;3. CONICET, Avda. Rivadavia 1917, 1033 Buenos Aires, Argentina;4. UNSAM/CNEA, Intituto Sabato, Avda. Gral. Paz 1499, 1650 San Martín, Pcia. Buenos Aires, Argentina;5. Saint-Petersburg State Polytechnical University, Experimental Nuclear Physics Department, K-89, Faculty of Physics and Mechanics, 29 Polytekhnicheskaya Str., 195251, St. Petersburg, Russia;6. Université Libre de Bruxelles, Physique des Solides Irradiés et des Nanostrucutres CP234, Faculté des Sciences, Bd du Triomphe, B-1050 Bruxelles, Belgium;1. Faculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, China;2. Advanced Research Institute for Multidisciplinary Science, Qilu University of Technology, Jinan 250353, China;1. Graduate School of Engineering, Hokkaido University, N-13, W-8, Sapporo 060-8628, Japan;2. Faculty of Engineering, Hokkaido University, Japan;3. Japan Atomic Energy Agency, Japan;1. Division of Materials Engineering, Lund University, Box 118, 22100 Lund, Sweden;2. European Spallation Source ESS AB, Box 176, 22100, Lund Sweden;3. Paul Scherrer Institute, Laboratory for Nuclear Materials, 5232 Villigen PSI, Switzerland;1. High-Performance Ceramics Division, Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China;2. Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621900, China;3. Technical Support Division, Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China;1. Quantum Chemistry Division, Yokohama-City University, Seto 22-2, Kanazawa-ku, Yokohama 236-0027, Japan;2. Graduate School of Materials Science, Nara Institute of Science and Technology (NAIST), 8916-5 Takayama, Ikoma, Nara 630-0192, Japan |
| |
| Abstract: | Prior to applying any interatomic potential, it is important to know the stability of the different phases it describes. In the literature many methods to determine the phase diagram from an interatomic potential are described. Although for pure elements the procedure to obtain the thermodynamic functions is well established, for alloys it is not. In this work a method is developed to determine the phase diagram, i.e., solubility limits and spinodal gap, for the case of miscibility gaps. The method combines Monte Carlo simulations in the isobaric semi-grand canonical ensemble, full thermodynamic integration and Redlich–Kister expansions to parameterize the Gibbs free energy. Besides numerical inaccuracies, this method does not rely on any physical approximations to determine the phase diagram of a given interatomic potential. The method is applied to two different Fe–Cr potentials that are widely used in the literature. The resulting phase diagrams are discussed by comparing them to the experimental one and ones obtained in other works from the same potentials. |
| |
| Keywords: | |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
