Ab initio lattice stability in comparison with CALPHAD lattice stability |
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| Affiliation: | 1. Materials Science and Engineering, Pennsylvania State University, State College, PA 16802, United States;2. Department of Mechanical Engineering and Materials Science, Duke University, Durham, NC 27708, United States;3. Department of Materials Science and Engineering, MIT, Cambridge, MA 02139, United States;1. Thermochemistry of Materials SRC, NUST MISIS, Leninskiy prosp, 4, 199049 Moscow, Russia;2. Hampton Thermodynamics, Hampton, Middlesex, UK;3. Laboratory of Chemical Thermodynamics, Lomonosov Moscow State University, 1-3 Leninskiye Gory, 119991 Moscow, Russia;4. BCAST, Brunel University London, Uxbridge UB8 3PH, UK;1. Testing Center, Yangzhou University, Yangzhou, 225009, China;2. School of Chemistry and Chemical Engineering, Yangzhou University, Yangzhou, 225009, China;3. Advanced Materials Institute, Qilu University of Technology (Shandong Academy of Sciences), Jinan, 250014, China;4. State Key Laboratory of Powder Metallurgy, Central South University, Changsha, 410083, China;5. School of Materials Science and Engineering, Shanghai University, Shanghai, 200072, China;6. School of Materials Science and Engineering, Central South University, Changsha, 410083, China;1. Department of Materials Science and Engineering, The Pennsylvania State University, University Park, PA 16802, United States;2. State Key Laboratory of Powder Metallurgy, Central South University, Changsha, Hunan 410083, PR China;1. Univ. de Lorraine, CNRS, Institut Jean Lamour, UMR 7198, Campus ARTEM, 2 allée André Guinier, 54011, Nancy, France;2. Univ. Paris Est Créteil, CNRS, ICMPE, UMR 7182, 2 rue Henri Dunant, 94320, Thiais, France;3. IEM/UNIFEI – Instituto de Engenharia Mecânica,Universidade Federal de Itajubá, Avenida BPS 1303, Itajubá, 37500-903, Brazil;4. Escola de Engenharia de Lorena - EEL, Universidade de São Paulo – USP, Estrada Municipal do Campinho, 12600-000, Lorena, SP, Brazil |
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| Abstract: | A systematic first-principles calculation for the total energies of 78 pure elemental solids has been performed at zero Kelvin using the projector augmented-wave method within the generalized gradient approximation. The total energy differences, i.e. lattice stabilities, among the face-centered-cubic (fcc), body-centered-cubic (bcc), and hexagonal-close-packed (hcp) crystal structures are studied and compared with the Scientific Group Thermodata Europe (SGTE) database developed by the CALPHAD method. For non-transitional elements, favorable comparison is observed, while for the majority of transition elements, particularly the V, Cr, Mn, Fe, and Co group elements, significant discrepancies exist. The Bain/tetragonal distortion analysis between fcc and bcc structures shows that when one structure is stable, the other is unstable, and the higher the energy of the unstable structure, the larger the discrepancy. Through analysis of the alloying effect in binary systems, we conclude that the lattice stability of unstable structures obtained through extrapolation of first-principles calculations in binary systems is close to the SGTE lattice stability obtained by the CALPHAD method. |
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