Lattice Instabilities and Phase Transformations in Fe from Atomistic Simulations
Source abstract
Abstract
The stability of the body- and face-centered cubic lattices corresponding to the α and γ phases of Fe, respectively, as well as the transformation of one phase to the other were investigated by atomistic simulations. Two interatomic potentials were used: the embedded atom method (EAM) potential of Meyer and Entel and the bond order potential (BOP) developed by Muller et al. The suitability of the potentials for investigating structural transformations in Fe was verified using nonequilibrium free energy calculations and molecular dynamics simulations. The results showed that the EAM potential is capable of describing the bcc → fcc and fcc → bcc transformations whereas no transformation was observed for the computationally more expensive BOP potential with the simulation set up used.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Microstructure and mechanical properties · Fusion materials and technologies · Ion-surface interactions and analysis
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (32)
Show source-provided references
1. M.S. Daw, S.M. Foiles, and M.I. Baskes, The Embedded-Atom Method: A Review of Theory and Applications, Mater. Sci. Rep., 1993, 9(7–8), p 251-310
2. D.G. Pettifor, Bonding and Structure of Molecules and Solids, Oxford University Press, Oxford, 199510.1093/oso/9780198517870.001.0001 ↗
3. T.B. Massalski and D.E. Laughlin, The Surprising Role of Magnetism on the Phase Stability of Fe (Ferro), Calphad, 2009, 33(1), p 3-710.1016/j.calphad.2008.07.009 ↗
4. H. Hasegawa and D.G. Pettifor, Microscopic Theory of the Temperature-Pressure Phase Diagram of Iron, Phys. Rev. Lett., 1983, 50(2), p 130-13310.1103/PhysRevLett.50.130 ↗
5. R. Meyer and P. Entel, Martensite Austenite Transition Phonon Dispersion Curves Fe1-xNix Studied by Molecular Dynamics Simulations, Phys. Rev. B, 1998, 57(9), p 5140-514710.1103/PhysRevB.57.5140 ↗
6. M.I. Mendelev, S. Han, D.J. Srolovitz, G.J. Ackland, D.Y. Sun, and M. Asta, Development of New Interatomic Potentials Appropriate for Crystalline and Liquid Iron, Philos. Mag., 2003, 83(35), p 3977-399410.1080/14786430310001613264 ↗
7. S.L. Dudarev and P.M. Derlet, A ‘Magnetic’ Interatomic Potential for Molecular Dynamics Simulations, J. Phys.: Condens. Matter, 2005, 17(44), p 7097
8. P.M. Derlet and S.L. Dudarev, Million-Atom Molecular Dynamics Simulations of Magnetic Iron, Prog. Mater Sci., 2007, 52(2–3), p 299-31810.1016/j.pmatsci.2006.10.011 ↗
9. S. Chiesa, P.M. Derlet, S.L. Dudarev and H. van Swygenhoven, Optimization of the Magnetic Potential for alpha-Fe, J. Phys. Condens. Matter, 2011, 23(20), art. 20600110.1088/0953-8984/23/20/206001 ↗
10. R. Drautz and D.G. Pettifor, Valence-Dependent Analytic Bond-Order Potential for Transition Metals, Phys. Rev. B, 2006, 74(17), art. 17411710.1103/PhysRevB.74.174117 ↗
11. R. Drautz and D.G. Pettifor, Valence-Dependent Analytic Bond-Order Potential for Magnetic Transition Metals, Phys. Rev. B, 2011, 84(21), art. 21411410.1103/PhysRevB.84.214114 ↗
12. M. Müller, P. Erhart and K. Albe, Analytic Bond-Order Potential for bcc and fcc Iron—Comparison with Established Embedded-Atom Method Potentials, J. Phys. Condens. Matter, 2007, 19(32), art. 32622010.1088/0953-8984/19/32/326220 ↗
13. S. Plimpton, Fast Parallel Algorithms for Short-Range Molecular Dynamics, J. Comput. Phys., 1995, 117(1), p 1-1910.1006/jcph.1995.1039 ↗
14. S. Nosé, A Unified Formulation of the Constant Temperature Molecular Dynamics Methods, J. Chem. Phys., 1984, 81(1), p 511-51910.1063/1.447334 ↗
15. W. Hoover, Canonical Dynamics: Equilibrium Phase-Space Distributions, Phys. Rev. A, 1985, 31(3), p 1695-169710.1103/PhysRevA.31.1695 ↗
16. M. Parrinello and A. Rahman, Crystal Structure and Pair Potentials: A Molecular-Dynamics Study, Phys. Rev. Lett., 1980, 45(14), p 1196-119910.1103/PhysRevLett.45.1196 ↗
17. M. Parrinello and A. Rahman, Polymorphic Transitions in Single Crystals: A New Molecular Dynamics Method, J. Appl. Phys., 1981, 52(12), p 7182-719010.1063/1.328693 ↗
18. C. Engin and H.M. Urbassek, Molecular-Dynamics Investigation of the fcc-bcc Phase Transformation in Fe, Comput. Mater. Sci., 2008, 41, p 297-30410.1016/j.commatsci.2007.04.019 ↗
19. R. Freitas, M. Asta, and M. de Koning, Nonequilibrium Free-Energy Calculation of Solids using LAMMPS, Comput. Mater. Sci., 2016, 112, p 333-34110.1016/j.commatsci.2015.10.050 ↗
20. R. Meyer and P. Entel, Lattice Dynamics of Martensitic Transformations Examined by Atomistic Simulations, J. Phys. IV, 1997, 7(C5), p C5-29-C5-34
21. M. Shimono, H. Onodera, and T. Suzuki, FCC-BCC Phase Transition in Iron Under a Periodic Boundary Condition, Mater. Trans., JIM, 1999, 40(11), p 1306-131310.2320/matertrans1989.40.1306 ↗
22. C. Bos, J. Sietsma, and B.J. Thijsse, Molecular Dynamics Simulation of Interface Dynamics during the fcc-bcc Transformation of a Martensitic Nature, Phys. Rev. B, 2006, 73(10), art. 10411710.1103/PhysRevB.73.104117 ↗
23. H. Song and J.J. Hoyt, A Molecular Dynamics Simulation Study of the Velocities, Mobility and Activation Energy of an Austenite-Ferrite Interface in Pure Fe, Acta Mater., 2012, 60, p 4328-433510.1016/j.actamat.2012.04.023 ↗
24. H. Song and J.J. Hoyt, An Atomistic Simulation Study of the Migration of an Austenite-Ferrite Interface in Pure Fe, Acta Mater., 2013, 61, p 1189-119610.1016/j.actamat.2012.10.028 ↗
25. H. Song and J.J. Hoyt, A Molecular Dynamics Study of Heterogeneous Nucleation at Grain Boundaries during Solid-State Phase Transformations, Comput. Mater. Sci., 2016, 117, p 151-16310.1016/j.commatsci.2016.01.027 ↗
26. H. Song and J.J. Hoyt, Barrier-Free Nucleation at Grain-Boundary Triple Junctions During Solid-State Phase Transformations, Phys. Rev. Lett., 2016, 117(23), art. 23800110.1103/PhysRevLett.117.238001 ↗
27. M. Watanabe and W. Reinhardt, Direct Dynamical Calculation of Entropy and Free Energy by Adiabatic Switching, Phys. Rev. Lett., 1990, 65(26), p 3301-330410.1103/PhysRevLett.65.3301 ↗
28. M. de Koning and A. Antonelli, Einstein Crystal as a Reference System in Free Energy Estimation Using Adiabatic Switching, Phys. Rev. E, 1996, 53(1), p 465-47410.1103/PhysRevE.53.465 ↗
29. M. de Koning and A. Antonelli, Adiabatic Switching Applied to Realistic Crystalline Solids: Vacancy-Formation Free Energy in Copper, Phys. Rev. B, 1997, 55(2), p 735-74410.1103/PhysRevB.55.735 ↗
30. D. Frenkel and A.J.C. Ladd, New Monte Carlo Method to Compute the Free Energy of Arbitrary Solids. Application to the fcc and hcp Phases of Hard Spheres, J. Chem. Phys., 1984, 81(7), p 3188-319310.1063/1.448024 ↗
31. D. Frenkel and B. Smit, Understanding Molecular Simulation: from Algorithms to Applications, Academic Press, Cambridge, 2002
32. J. Li, AtomEye: An Efficient Atomistic Configuration Viewer, Model. Simul. Mater. Sci. Eng., 2003, 11(2), p 173-17710.1088/0965-0393/11/2/305 ↗