Influence of C concentration on elastic moduli of α′-Fe_1-xC_x alloys

References

• D.E. Jiang and E.A. Carter , Carbon dissolution and diffusion in ferrite and austenite from first principles , Phys. Rev. B 67 (2003), 214103.
   Web of Science ®Google Scholar
• K. Tapasa , A.V. Barashev , D.J. Bacon , and Y.N. Osetsky , Computer simulation of carbon diffusion and vacancy-carbon interaction in α-iron , Acta Mater. 55 (2007), pp. 1–11.
   Web of Science ®Google Scholar
• R.G.A. Veiga , M. Perez , C.S. Becquart , E. Clouet , and C. Domain , Comparison of atomistic and elasticity approaches for carbon diffusion near line defects in α-iron , Acta Mater. 59 (2011), pp. 6963–6974.
   Web of Science ®Google Scholar
• A. Ishii , S. Ogata , H. Kimizuka , and J. Li , Adaptive-boost molecular dynamics simulation of carbon diffusion in iron , Phys. Rev. B 85 (2012), 064303.
   Web of Science ®Google Scholar
• N.R. Rhodes , M.A. Tschopp , and K.N. Solanki , Quantifying the energetics and length scales of carbon segregation to α-Fe symmetric tilt grain boundaries using atomistic simulations , Modell. Simul. Mater. Sci. Eng. 21 (2013), 035009.
   Web of Science ®Google Scholar
• G.R. Speich , A.J. Schwoeble , and W.C. Leslie , Elastic constants of binary iron-base alloys , Metall. Trans. 3 (1972), pp. 2031–2037.
   Web of Science ®Google Scholar
• N. Gunkelmann , H. Ledbetter , and H.M. Urbassek , Experimental and atomistic study of the elastic properties of α' Fe--C martensite , Acta Mater. 60 (2012), pp. 4901–4907.
   Web of Science ®Google Scholar
• M.W. Finnis and J.E. Sinclair , A simple empirical N-body potential for transition metals , Philos. Mag. A 50 (1984), pp. 45–55, erratum: 53 (1986) 161.
   Web of Science ®Google Scholar
• 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. 83 (2003), pp. 3977–3994.
   Web of Science ®Google Scholar
• S.L. Dudarev and P.M. Derlet , A ’magnetic’ interatomic potential for molecular dynamics simulations , J. Phys. Condens. Matter. 17 (2005), pp. 7097–7118, erratum: 19 (2007) 239001.
   Web of Science ®Google Scholar
• R.A. Johnson , Interstitials and vacancies in α iron , Phys. Rev. 134 (1964), pp. A1329–A1336.
   Web of Science ®Google Scholar
• M.S. Daw and M.I. Baskes , Semiempirical, quantum mechanical calculation of hydrogen embrittlement in metals , Phys. Rev. Lett. 50 (1983), pp. 1285–1288.
   Web of Science ®Google Scholar
• M.S. Daw and M.I. Baskes , Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals , Phys. Rev. B 29 (1984), pp. 6443–6453.
   Web of Science ®Google Scholar
• M.S. Daw , S.M. Foiles , and M. Baskes , The embedded-atom method: A review of theory and applications , Mater. Sci. Rep. 9 (1993), pp. 251–310.
   Google Scholar
• D.J. Hepburn and G.J. Ackland , Metallic-covalent interatomic potential for carbon in iron , Phys. Rev. B 78 (2008), 165115.
   Web of Science ®Google Scholar
• C.S. Becquart , J.M. Raulot , G. Bencteux , C. Domain , M. Perez , S. Garruchet , and H. Nguyen , Atomistic modeling of an Fe system with a small concentration of C , Comput. Mater. Sci. 40 (2007), pp. 119–129.
   Web of Science ®Google Scholar
• M.I. Baskes , Modified embedded-atom potentials for cubic materials and impurities , Phys. Rev. B 46 (1992), pp. 2727–2742.
   PubMed Web of Science ®Google Scholar
• B.-J. Lee , A modified embedded-atom method interatomic potential for the Fe--C system , Acta Mater. 54 (2006), pp. 701–711.
   Web of Science ®Google Scholar
• L.S.I. Liyanage , S.-G. Kim , J. Houze , S. Kim , M.A. Tschopp , M.I. Baskes , and M.F. Horstemeyer , Structural, elastic, and thermal properties of cementite (Fe-C) calculated using a modified embedded atom method , Phys. Rev. B 89 (2014), 094102. doi:10.1103/PhysRevB.89.094102.
   Web of Science ®Google Scholar
• D.G. Pettifor , New many-body potential for bond order , Phys. Rev. Lett. 63 (1989), pp. 2480–2483.
   PubMed Web of Science ®Google Scholar
• M.W. Finnis , Bond-order potentials through the ages , Prog. Mater. Sci. 52 (2007), pp. 133–153.
   Web of Science ®Google Scholar
• K.O.E. Henriksson and K. Nordlund , Simulations of cementite: An analytical potential for the Fe--C system , Phys. Rev. B 79 (2009), 144107.
   Web of Science ®Google Scholar
• B.-J. Lee , M. Baskes , H. Kim , and Y. Koo Cho , Second nearest-neighbor modified embedded atom method potentials for bcc transition metals , Phys. Rev. B 64 (2001), 184102.
   Web of Science ®Google Scholar
• R.G.A. Veiga , M. Perez , and C.S. Becquart , Comments on ‘atomistic modeling of an Fe system with a small concentration of C’ , Comput. Mater. Sci. 82 (2014), pp. 118–121.
   Web of Science ®Google Scholar
• S. Plimpton , Fast parallel algorithms for short-range molecular dynamics , J. Comput. Phys. 117 (1995), pp. 1–19.
   Web of Science ®Google Scholar
• J.P. Watt and L. Peselnick , Clarification of the Hashin-Shtrikman bounds on the effective elastic moduli of polycrystals with hexagonal, trigonal, and tetragonal symmetries , J. Appl. Phys. 51 (1980), pp. 1525–1531.
   Web of Science ®Google Scholar
• L. Cheng , A. Böttger , T.H. de Keijser , and E.J. Mittemeijer , Lattice parameters of iron-carbon and iron-nitrogen martensites and austenites , Scr. Metall. Mater. 24 (1990), pp. 509–514.
   Google Scholar
• E. Clouet , S. Garruchet , H. Nguyen , M. Perez , and C.S. Becquart , Dislocation interaction with C in α-Fe: A comparison between atomic simulations and elasticity theory , Acta Mater. 56 (2008), pp. 3450–3460.
   Web of Science ®Google Scholar
• J.F. Nye , Physical Properties of Crystals , Oxford University Press, Oxford, 1957.
   Google Scholar
• J. Turley and G. Sines , The anisotropy of Young’s modulus, shear modulus and Poisson’s ratio in cubic materials , J. Phys. D 4 (1971), pp. 264–271.
   Web of Science ®Google Scholar
• S. Chiesa , P.M. Derlet , S.L. Dudarev , and H. Van Swygenhoven , Atomistic calculation of elastic constants of alpha-iron containing point defects by means of magnetic interatomic potentials , J. Nucl. Mater. 386-–388 (2009), pp. 49–51.
   Web of Science ®Google Scholar
• L. Malerba , G.J. Ackland , C.S. Becquart , G. Bonny , C. Domain , S.L. Dudarev , C.-C. Fu , D. Hepburn , M.C. Marinica , P. Olsson , R.C. Pasianot , J.M. Raulot , F. Soisson , D. Terentyev , E. Vincent , and F. Willaime , Ab initio calculations and interatomic potentials for iron and iron alloys: Achievements within the perfect project , J. Nucl. Mater. 406 (2010), pp. 7–18.
   Web of Science ®Google Scholar