Density functional theory-based cluster expansion to simulate thermal annealing in FeCrW alloys

References

• R.L. Klueh and A.T. Nelson, Ferritic/martensitic steels for next-generation reactors, J. Nucl. Mater. 371 (2007), pp. 37–52.10.1016/j.jnucmat.2007.05.005
   Web of Science ®Google Scholar
• O. Anderoglu, T.S. Byun, M. Toloczko, and S.A. Maloy, Mechanical performance of ferritic martensitic steels for high dose applications in advanced nuclear reactors, Metall. Mater. Trans. A 44 (2013), pp. 70–83.10.1007/s11661-012-1565-y
   Google Scholar
• F. Abe, T.-U. Kern, and R. Viswanathan (eds.), Creep-Resistant Steels, CRC Press, New York, NY, 2008.
   Google Scholar
• S. Jitsukawa, A. Kimura, A. Kohyama, R.L. Klueh, A.A. Tavassoli, B. van der Schaaf, G.R. Odette, J.W. Rensman, M. Victoria, and C. Petersen, Recent results of the reduced activation ferritic/martensitic steel development, J. Nucl. Mater. 329–333 (2004), pp. 39–46.10.1016/j.jnucmat.2004.04.319
   Web of Science ®Google Scholar
• J. Vanaja, K. Laha, M. Nandagopal, S. Sam, M.D. Mathew, T. Jayakumar, and E. Rajendra, Kumar, Effect of tungsten on tensile properties and flow behaviour of RAFM steel, J. Nucl. Mater. 433 (2013), pp. 412–418.10.1016/j.jnucmat.2012.10.040
   Web of Science ®Google Scholar
• K. Ono, M. Miyamoto, K. Arakawa, S.-I. Matsumoto, and F. Kudo, Effects of precipitated helium, deuterium or alloy elements on glissile motion of dislocation loops in Fe–9Cr–2W ferritic alloy, J. Nucl. Mater. 455 (2014), pp. 162–166.10.1016/j.jnucmat.2014.05.022
   Web of Science ®Google Scholar
• S.S. Huang, T. Yoshiie, Q. Xu, K. Sato, and T.D. Troev, Positron annihilation studies of electron-irradiated F82H model alloys, J. Nucl. Mater. 440 (2013), pp. 617–621.10.1016/j.jnucmat.2013.05.015
   Web of Science ®Google Scholar
• K. Ono, H. Sasagawa, F. Kudo, M. Miyamoto, and Y. Hidaka, Effects of tungsten on thermal desorption of helium from Fe–9Cr–2W ferritic alloy irradiated with low energy helium ions, J. Nucl. Mater. 417 (2011), pp. 1026–1029.10.1016/j.jnucmat.2011.01.090
   Web of Science ®Google Scholar
• G. Bonny, N. Castin, J. Bullens, A. Bakaev, T.C.P. Klaver, and D. Terentyev, On the mobility of vacancy clusters in reduced activation steels: an atomistic study in the Fe–Cr–W model alloy, J. Phys. Condens. Matter 25 (2013), p. 315401.10.1088/0953-8984/25/31/315401
   PubMed Web of Science ®Google Scholar
• A. Bakaev, D. Terentyev, X. He, E.E. Zhurkin, and D. Van Neck, Interaction of carbon–vacancy complex with minor alloying elements of ferritic steels, J. Nucl. Mater. 451 (2014), pp. 82–87.10.1016/j.jnucmat.2014.03.031
   Web of Science ®Google Scholar
• A. Bakaev, D. Terentyev, G. Bonny, T.P.C. Klaver, P. Olsson, and D. Van Neck, Interaction of minor alloying elements of high-Cr ferritic steels with lattice defects: An ab initio study, J. Nucl. Mater. 444 (2014), pp. 237–246.10.1016/j.jnucmat.2013.09.053
   Web of Science ®Google Scholar
• P. Olsson, T.P.C. Klaver, and C. Domain, Ab initio study of solute transition–metal interactions with point defects in bcc Fe, Phys. Rev. B 81 (2010), p. 054102.10.1103/PhysRevB.81.054102
   Web of Science ®Google Scholar
• G. Bonny, D. Terentyev, and L. Malerba, The hardening of iron–chromium alloys under thermal ageing: An atomistic study, J. Nucl. Mater. 385 (2009), pp. 278–283.10.1016/j.jnucmat.2008.12.002
   Web of Science ®Google Scholar
• D. Terentyev, X. He, G. Bonny, A. Bakaev, E. Zhurkin, and L. Malerba, Hardening due to dislocation loop damage in RPV model alloys: Role of Mn segregation, J. Nucl. Mater. 457 (2015), pp. 173–181.10.1016/j.jnucmat.2014.11.023
   Web of Science ®Google Scholar
• N. Castin and L. Malerba, Calculation of proper energy barriers for atomistic kinetic Monte Carlo simulations on rigid lattice with chemical and strain field long-range effects using artificial neural networks, J. Chem. Phys. 132 (2010), p. 074507.10.1063/1.3298990
   Google Scholar
• N. Castin, M.I. Pascuet, and L. Malerba, Modeling the first stages of Cu precipitation in α-Fe using a hybrid atomistic kinetic Monte Carlo approach, J. Chem. Phys. 135 (2011), p. 064502.10.1063/1.3622045
   Web of Science ®Google Scholar
• G. Bonny, R.C. Pasianot, and L. Malerba, Interatomic potentials for alloys: Fitting concentration dependent properties, Philos. Mag. 89 (2009), pp. 711–725.10.1080/14786430902720994
   Web of Science ®Google Scholar
• G. Bonny, R.C. Pasianot, and L. Malerba, Fitting interatomic potentials consistent with thermodynamics: Fe, Cu, Ni and their alloys, Philos. Mag. 89 (2009), pp. 3451–3464.10.1080/14786430903299337
   Web of Science ®Google Scholar
• MYu Lavrentiev, R. Drautz, D. Nguyen-Manh, T.P.C. Klaver, and S.L. Dudarev, Monte Carlo study of thermodynamic properties and clustering in the bcc Fe–Cr system, Phys. Rev. B 75 (2007), p. 014208.10.1103/PhysRevB.75.014208
   Google Scholar
• G. Bonny, D. Terentyev, and L. Malerba, Early stages of α−α′ phase separation in Fe–Cr alloys: An atomistic study, Phys. Rev. B 79 (2009), p. 104207.10.1103/PhysRevB.79.104207
   Web of Science ®Google Scholar
• D. Terentyev, G. Bonny, N. Castin, C. Domain, L. Malerba, P. Olsson, V. Moloddtsov, and R.C. Pasianot, Further development of large-scale atomistic modelling techniques for Fe–Cr alloys, J. Nucl. Mater. 409 (2011), pp. 167–175.10.1016/j.jnucmat.2010.09.024
   Web of Science ®Google Scholar
• N. Castin, G. Bonny, D. Terentyev, M. Yu Lavrentiev, and D. Nguyen-Manh, Modelling phase separation in Fe–Cr system using different atomistic kinetic Monte Carlo techniques, J. Nucl. Mater. 417 (2011), pp. 1086–1089.10.1016/j.jnucmat.2010.12.193
   Web of Science ®Google Scholar
• P. Olsson, J. Wallenius, C. Domain, K. Nordlund, and L. Malerba, Two-band modeling of α-prime phase formation in Fe–Cr, Phys. Rev. B 72 (2005), p. 214119.10.1103/PhysRevB.72.214119
   Web of Science ®Google Scholar
• A. Caro, D.A. Crowson, and M. Caro, Classical many-body potential for concentrated alloys and the inversion of order in iron–chromium alloys, Phys. Rev. Lett. 95 (2005), p. 75702.10.1103/PhysRevLett.95.075702
   PubMed Web of Science ®Google Scholar
• G. Bonny, R.C. Pasianot, D. Terentyev, and L. Malerba, Iron chromium potential to model high-chromium ferritic alloys, Philos. Mag. 91 (2011), pp. 1724–1746.10.1080/14786435.2010.545780
   Web of Science ®Google Scholar
• G. Kresse and J. Hafner, Ab initio molecular dynamics for liquid metals, Phys. Rev. B 47 (1993), p. 558.10.1103/PhysRevB.47.558
   PubMed Web of Science ®Google Scholar
• G. Kresse and J. Furthmuller, Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set, Phys. Rev. B 54 (1996), p. 11169.10.1103/PhysRevB.54.11169
   PubMed Web of Science ®Google Scholar
• P.E. Blöchl, Projector augmented-wave method, Phys. Rev. B 50 (1994), p. 17953.10.1103/PhysRevB.50.17953
   PubMed Web of Science ®Google Scholar
• G. Kresse and D. Joubert, From ultrasoft pseudopotentials to the projector augmented-wave method, Phys. Rev. B 59 (1999), p. 1758.10.1103/PhysRevB.59.1758
   Web of Science ®Google Scholar
• J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, and C. Fiolhais, Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation, Phys. Rev. B 46 (1992), p. 6671.10.1103/PhysRevB.46.6671
   PubMed Web of Science ®Google Scholar
• S.H. Vosko, L. Wilk, and M. Nusair, Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis, Can. J. Phys. 58 (1980), pp. 1200–1211.10.1139/p80-159
   Web of Science ®Google Scholar
• B.L. Györffy, Coherent-potential approximation for a nonoverlapping-muffin-tin-potential model of random substitutional alloys, Phys. Rev. B 5 (1972), p. 2382.10.1103/PhysRevB.5.2382
   Web of Science ®Google Scholar
• L. Vitos, I.A. Abrikosov, and B. Johansson, Anisotropic lattice distortions in random alloys from first-principles theory, Phys. Rev. Lett. 87 (2001), p. 156401.10.1103/PhysRevLett.87.156401
   PubMed Web of Science ®Google Scholar
• O.K. Andersen and T. Saha-Dasgupta, Muffin-tin orbitals of arbitrary order, Phys. Rev. B 62 (2000), p. R16219.10.1103/PhysRevB.62.R16219
   Google Scholar
• L. Vitos, Total-energy method based on the exact muffin-tin orbitals theory, Phys. Rev. B 64 (2001), p. 014107.10.1103/PhysRevB.64.014107
   Web of Science ®Google Scholar
• L. Vitos, Computational Quantum Mechanics for Materials Engineers: The EMTO Method and Applications, Springer-Verlag, London, 2007.
   Google Scholar
• P. Olsson, I.A. Abrikosov, L. Vitos, and J. Wallenius, Ab initio formation energies of Fe–Cr alloys, J. Nucl. Mater. 321 (2003), pp. 84–90.10.1016/S0022-3115(03)00207-1
   Web of Science ®Google Scholar
• P. Olsson, I.A. Abrikosov, and J. Wallenius, Electronic origin of the anomalous stability of Fe-rich bcc Fe–Cr alloys, Phys. Rev. B 73 (2006), p. 104416.10.1103/PhysRevB.73.104416
   Web of Science ®Google Scholar
• G. Inden, Atomic ordering, in Materials Science and Technology, in Phase Transformations in Materials, G. Kostorz, ed., Wiley, Weinheim, 2001, pp. 519–581.
   Google Scholar
• J.M. Sanchez, F. Ducastelle, and D. Gratias, Generalized cluster description of multicomponent systems, Phys. A 128 (1984), pp. 334–350.10.1016/0378-4371(84)90096-7
   Web of Science ®Google Scholar
• F. Ducastelle, Cohesion and Structure, in Order and Phase Stability in Alloys, Vol. 3, North-Holland, Amsterdam, 1991.
   Google Scholar
• C. Wolverton and D. de Fontaine, Cluster expansions of alloy energetics in ternary intermetallics, Phys. Rev. B 49 (1994), p. 8627.10.1103/PhysRevB.49.8627
   Web of Science ®Google Scholar
• E. Vincent, C.S. Becquart, and C. Domain, Microstructural evolution under high flux irradiation of dilute Fe–CuNiMnSi alloys studied by an atomic kinetic Monte Carlo model accounting for both vacancies and self interstitials, J. Nucl. Mater. 382 (2008), pp. 154–159.10.1016/j.jnucmat.2008.08.019
   Web of Science ®Google Scholar
• Y. Le Bouar and F. Soisson, Kinetic pathways from embedded-atom-method potentials: Influence of the activation barriers, Phys. Rev. B 65 (2002), p. 094103.10.1103/PhysRevB.65.094103
   Web of Science ®Google Scholar
• N. Castin, R.P. Domingos, and L. Malerba, Use of computational intelligence for the prediction of vacancy migration energies in atomistic kinetic monte carlo simulations, Int. J. Comput. Int. Sys. 1 (2008), pp. 340–352.10.1080/18756891.2008.9727630
   Web of Science ®Google Scholar
• H.C. Kang and W.H. Weinberg, Dynamic Monte Carlo with a proper energy barrier: Surface diffusion and two-dimensional domain ordering, J. Chem. Phys. 90 (1989), pp. 2824–2830.10.1063/1.455932
   Web of Science ®Google Scholar
• L. Messina, M. Nastar, T. Garnier, C. Domain, and P. Olsson, Exact ab initio transport coefficients in bcc Fe−X (X=Cr, Cu, Mn, Ni, P, Si) dilute alloys, Phys. Rev. B 90 (2014), p. 104203.10.1103/PhysRevB.90.104203
   Web of Science ®Google Scholar
• G. Bonny, D. Terentyev, and L. Malerba, Identification and characterization of Cr-rich precipitates in FeCr alloys: An atomistic study, Comp. Mater. Sci. 42 (2008), pp. 107–112.10.1016/j.commatsci.2007.06.017
   Web of Science ®Google Scholar
• T.P.C. Klaver, R. Drautz, and M.W. Finnis, Magnetism and thermodynamics of defect-free Fe–Cr alloys, Phys. Rev. B 74 (2006), p. 094435.10.1103/PhysRevB.74.094435
   Google Scholar
• G. Bonny, R.C. Pasianot, L. Malerba, A. Caro, P. Olsson, and M.Yu. Lavrentiev, Numerical prediction of thermodynamic properties of iron–chromium alloys using semi-empirical cohesive models: The state of the art, J. Nucl. Mater. 385 (2009), pp. 268–277.10.1016/j.jnucmat.2008.12.001
   Web of Science ®Google Scholar
• A. van de Walle, M. Asta, and G. Ceder, The alloy theoretic automated toolkit: A user guide, CALPHAD 26 (2002), pp. 539–553.10.1016/S0364-5916(02)80006-2
   Web of Science ®Google Scholar
• A. van de Walle, Multicomponent multisublattice alloys, nonconfigurational entropy and other additions to the alloy theoretic automated toolkit, CALPHAD 33 (2009), pp. 266–278.10.1016/j.calphad.2008.12.005
   Web of Science ®Google Scholar
• J.S. Wróbel, D. Nguyen-Manh, MYu Lavrentiev, M. Muzyk, and S.L. Dudarev, Phase stability of ternary fcc and bcc Fe–Cr–Ni alloys, Phys. Rev. B 91 (2015), p. 024108.10.1103/PhysRevB.91.024108
   Google Scholar
• G. Bonny, D. Terentyev, and L. Malerba, On the α–α′ miscibility gap of Fe–Cr alloys, Scr. Mater. 59 (2008), pp. 1193–1196.10.1016/j.scriptamat.2008.08.008
   Web of Science ®Google Scholar
• G. Bonny, D. Terentyev, and L. Malerba, New contribution to the thermodynamics of Fe–Cr alloys as base for ferritic steels, J. Phase Equi. Diff. 31 (2010), pp. 439–444.10.1007/s11669-010-9782-9
   Web of Science ®Google Scholar
• L. Ventelon, F. Willaime, C.-C. Fu, M. Heran, and I. Ginoux, Ab initio investigation of radiation defects in tungsten: Structure of self-interstitials and specificity of di-vacancies compared to other bcc, J. Nucl. Mater. 425 (2012), pp. 16–21.10.1016/j.jnucmat.2011.08.024
   Web of Science ®Google Scholar
• C. Kittel, Introduction to Solid State Physics, 7th ed., Wiley, New York, NY, 1996.
   Google Scholar
• C. Domain and C.S. Becquart, Ab initio calculations of defects in Fe and dilute Fe–Cu alloys, Phys. Rev. B 65 (2001), p. 024103.10.1103/PhysRevB.65.024103
   Web of Science ®Google Scholar
• C.S. Becquart and C. Domain, Ab initio contribution to the study of complexes formed during dilute FeCu alloys radiation, Nucl. Instr. Meth. Phys. Res. B 202 (2003), pp. 44–50.10.1016/S0168-583X(02)01828-1
   Web of Science ®Google Scholar
• P.M. Derlet, D. Nguyen-Manh, and S.L. Dudarev, Multiscale modeling of crowdion and vacancy defects in body-centered-cubic transition metals, Phys. Rev. B 76 (2007), p. 054107.10.1103/PhysRevB.76.054107
   Web of Science ®Google Scholar
• L. Malerba, M.C. Marinica, N. Anento, C. Björkas, H. Nguyen, C. Domain, F. Djurabekova, P. Olsson, K. Nordlund, A. Serra, D. Terentyev, F. Willaime, and C.S. Becquart, Comparison of empirical interatomic potentials for iron applied to radiation damage studies, J. Nucl. Mater. 406 (2010), pp. 19–38.10.1016/j.jnucmat.2010.05.017
   Web of Science ®Google Scholar
• C.S. Becquart and C. Domain, Ab initio calculations about intrinsic point defects and He in W, Nucl. Instrum. Methods Phys. Res. B 255 (2007), pp. 23–26.10.1016/j.nimb.2006.11.006
   Web of Science ®Google Scholar
• D. Kato, H. Iwakiri, and K. Morishita, Formation of vacancy clusters in tungsten crystals under hydrogen-rich condition, J. Nucl. Mater. 417 (2011), pp. 1115–1118.10.1016/j.jnucmat.2010.12.211
   Web of Science ®Google Scholar
• M. Muzyk, D. Nguyen-Manh, K.J. Kurzydłowski, N.L. Baluc, and S.L. Dudarev, Phase stability, point defects, and elastic properties of W–V and W–Ta alloys, Phys. Rev. B 84 (2011), p. 104115.10.1103/PhysRevB.84.104115
   Web of Science ®Google Scholar
• G. Bonny, D. Terentyev, A. Bakaev, P. Grigorev, and D. Van Neck, Many-body central force potentials for tungsten, Modell. Simul. Mater. Sci. Eng. 22 (2014), p. 053001.10.1088/0965-0393/22/5/053001
   Google Scholar
• C.S. Becquart, C. Domain, U. Sarkar, A. De Backer, and M. Hou, Microstructural evolution of irradiated tungsten: Ab initio parameterisation of an OKMC model, J. Nucl. Mater. 403 (2010), pp. 75–88.10.1016/j.jnucmat.2010.06.003
   Web of Science ®Google Scholar
• F. Bley, Neutron small-angle scattering study of unmixing in Fe–Cr alloys, Acta Metall. Mater. 40 (1992), pp. 1505–1517.10.1016/0956-7151(92)90094-U
   Google Scholar
• S. Novy, P. Pareige, and C. Pareige, Atomic scale analysis and phase separation understanding in a thermally aged Fe–20 at.%Cr alloy, J. Nucl. Mater. 384 (2009), pp. 96–102.10.1016/j.jnucmat.2008.10.008
   Web of Science ®Google Scholar
• D.A. Porter and K.E. Easterling, Phase Transformations in Metals and Alloys, 2nd ed., CRC, Cheltenham, 1992.10.1007/978-1-4899-3051-4
   Google Scholar
• R.A. Wolfe and H.W. Paxton, Diffusion in Bcc metals, Trans. Metall. Soc. AIME 230 (1964), pp. 1426–1432.
   Google Scholar