Correlation between vacancy formation and Σ3 grain boundary structures in nickel from atomistic simulations

References

• A.P. Sutton and R.W. Balluffi, Interfaces in Crystalline Materials, Clarendon Press, Oxford, 1995.
   Google Scholar
• L. Priester, Grain Boundaries: From theory to engineering, Springer, New York, 2013.10.1007/978-94-007-4969-6
   Google Scholar
• T. Watanabe, Grain boundary engineering: Historical perspective and future prospects, J. Mater. Sci. 46 (2011), pp. 4095–4115.10.1007/s10853-011-5393-z
   Web of Science ®Google Scholar
• G. Palumbo and K.T. Aust, Localized corrosion at grain boundary intersections in high purity nickel, Scr. Metall. 22 (1988), pp. 847–852.10.1016/S0036-9748(88)80062-0
   Google Scholar
• T. Watanabe, Grain boundary design for advanced materials on the basis of the relationship between texture and grain boundary character distribution (GBCD), Texture Microstruct. 20 (1993), pp. 195–216.
   Google Scholar
• A. Godon, J. Creus, S. Cohendoz, E. Conforto, X. Feaugas, P. Girault, and C. Savall, Effects of grain orientation on the Hall-Petch relationship in electrodeposited nickel with nanocrystalline grains, Scr. Mater. 62 (2010), pp. 403–406.10.1016/j.scriptamat.2009.11.038
   Web of Science ®Google Scholar
• L. Lu, Y. Shen, X. Chen, L. Qian, and K. Lu, Ultrahigh strength and high electrical conductivity in copper, Science 304 (2004), pp. 422–426.10.1126/science.1092905
   PubMed Web of Science ®Google Scholar
• D.J. Siegel and J.C. Hamilton, Computational study of carbon segregation and diffusion within a nickel grain boundary, Acta Mater. 53 (2005), pp. 87–96.10.1016/j.actamat.2004.09.006
   Web of Science ®Google Scholar
• H. Idrissi, B. Amin-Ahmadi, B. Wang, and D. Schryvers, Review on TEM analysis of growth twins in nanocrystalline palladium thin films: Toward better understanding of twin-related mechanisms in high stacking fault energy metals, Phys. Status Solidi (B) 251 (2014), pp. 1111–1124.10.1002/pssb.v251.6
   Web of Science ®Google Scholar
• D. Raabe, M. Herbig, S. Sandlöbes, Y. Li, D. Tytko, M. Kuzmina, D. Ponge, and P.P. Choi, Grain boundary segregation engineering in metallic alloys: A pathway to the design of interfaces, Curr. Opin. Solid State Mater. Sci. 18 (2014), pp. 253–261.10.1016/j.cossms.2014.06.002
   Web of Science ®Google Scholar
• Y. Fukai, M. Mizutani, S. Yokota, M. Kanazawa, Y. Miura, and T. Watanabe, Superabundant vacancy-hydrogen clusters in electrodeposited Ni and Cu, J. Alloys Compd. 356–357 (2003), pp. 270–273.10.1016/S0925-8388(02)01270-7
   Web of Science ®Google Scholar
• N. Shakibi Nia, J. Creus, X. Feaugas, and C. Savall, The effect of tungsten addition on metallurgical state and solute content in nanocrystalline electrodeposited nickel, J. Alloys Compd. 609 (2014), pp. 296–301.10.1016/j.jallcom.2014.04.192
   Web of Science ®Google Scholar
• C. Savall, A. Godon, J. Creus, and X. Feaugas, Influence of deposition parameters on microstructure and contamination of electrodeposited nickel coatings from additive-free sulphamate bath, Surf. Coat. Technol. 206 (2012), pp. 4394–4402.10.1016/j.surfcoat.2012.04.068
   Web of Science ®Google Scholar
• M.Q. Chandler, M.F. Horstemeyer, M.I. Baskes, G.J. Wagner, P.M. Gullett, and B. Jelinek, Hydrogen effects on nanovoid nucleation at nickel grain boundaries, Acta Mater. 56 (2008), pp. 619–631.10.1016/j.actamat.2007.10.037
   Web of Science ®Google Scholar
• F. Tang, D.S. Gianola, M.P. Moody, K.J. Hemker, and J.M. Cairney, Observations of grain boundary impurities in nanocrystalline Al and their influence on microstructural stability and mechanical behaviour, Acta Mater. 60 (2012), pp. 1038–1047.10.1016/j.actamat.2011.10.061
   Web of Science ®Google Scholar
• A. Oudriss, J. Creus, J. Bouhattate, E. Conforto, C. Berziou, C. Savall, and X. Feaugas, Grain size and grain-boundary effects on diffusion and trapping of hydrogen in pure nickel, Acta Mater. 60 (2012), pp. 6814–6828.10.1016/j.actamat.2012.09.004
   Web of Science ®Google Scholar
• A. Oudriss, J. Creus, J. Bouhattate, C. Savall, B. Peraudeau, and X. Feaugas, The diffusion and trapping of hydrogen along the grain boundaries in polycrystalline nickel, Scr. Mater. 66 (2012), pp. 37–40.10.1016/j.scriptamat.2011.09.036
   Web of Science ®Google Scholar
• A. Pedersen and H. Jónsson, Simulations of hydrogen diffusion at grain boundaries in aluminum, Acta Mater. 57 (2009), pp. 4036–4045.10.1016/j.actamat.2009.04.057
   Web of Science ®Google Scholar
• Y.A. Du, L. Ismer, J. Rogal, T. Hickel, J. Neugebauer, and R. Drautz, First-principles study on the interaction of H interstitials with grain boundaries in alpha- and gamma-Fe, Phys. Rev. B 84 (2011), pp. 144121-1–144121-13.
   Web of Science ®Google Scholar
• Y.A. Du, J. Rogal, and R. Drautz, Diffusion of hydrogen within idealized grains of bcc Fe: A kinetic Monte Carlo study, Phys. Rev. B 86 (2012), pp. 174110-1–174110-13.
   Web of Science ®Google Scholar
• Y. Yu, X. Shu, Y.-N. Liu, and G.-H. Lu, Molecular dynamics simulation of hydrogen dissolution and diffusion in a tungsten grain boundary, J. Nucl. Mater. 455 (2014), pp. 91–95.10.1016/j.jnucmat.2014.04.016
   Web of Science ®Google Scholar
• D. Di Stefano, M. Mrovec, and C. Elsässer, First-principles investigation of hydrogen trapping and diffusion at grain boundaries in nickel, Acta Mater. 98 (2015), pp. 306–312.10.1016/j.actamat.2015.07.031
   Web of Science ®Google Scholar
• A.P. Sutton and V. Vitek, On the structure of tilt grain boundaries in cubic metals I. Symmetrical tilt boundaries, Philos. Trans. Royal Soc. A: Mathematical, Phys. Eng. Sci. 309 (1983), pp. 1–36.10.1098/rsta.1983.0020
   Web of Science ®Google Scholar
• A.P. Sutton and V. Vitek, On the structure of tilt grain boundaries in cubic metals II. Asymmetrical tilt boundaries, Philos. Trans. Royal Soc. A: Mathematical, Phys. Eng. Sci. 309 (1983), pp. 37–54.10.1098/rsta.1983.0021
   Google Scholar
• G.H. Bishop and B. Chalmers, A coincidence – Ledge — Dislocation description of grain boundaries, Scr. Metall. 2 (1968), pp. 133–139.10.1016/0036-9748(68)90085-9
   Google Scholar
• K.L. Merkle and D. Wolf, Low-energy configurations of symmetric and asymmetric tilt grain boundaries, Philos. Mag. A 65 (1992), pp. 513–530.10.1080/01418619208201536
   Web of Science ®Google Scholar
• K.L. Merkle and D. Wolf, Structure and energy of grain boundaries in metals, Mater. Res. Soc. Bull. 15 (1990), pp. 42–50.
   Web of Science ®Google Scholar
• U. Wolf, F. Ernst, T. Muschik, M.W. Finnis, and H.F. Fischmeister, The influence of grain boundary inclination on the structure and energy of σ = 3 grain boundaries in copper, Philos. Mag. A 66 (1992), pp. 991–1016.10.1080/01418619208248003
   Web of Science ®Google Scholar
• U. Wolf, F. Ernst, T. Muschik, M.W. Finnis, and H.F. Fischmeister, The influence of grain boundary inclination on the structure and energy of Σ3 twin boundaries in copper, Mat. Res. Soc. Symp. Proc. 238 (1992), pp. 177–182.
   Google Scholar
• F. Ernst, M.W. Finnis, D. Hofmann, T. Muschik, U. Schönberger, U. Wolf, and M. Methfessel, Theoretical prediction and direct observation of the 9 R structure in Ag, Phys. Rev. Lett. 69 (1992), pp. 620–623.10.1103/PhysRevLett.69.620
   PubMed Web of Science ®Google Scholar
• O. Duparc, S. Poulat, A. Larere, J. Thibault, and L. Priester, High-resolution transmission electron microscopy observations and atomic simulations of the structures of exact and near Σ = 11, {332} tilt grain boundaries in nickel, Philos. Mag. A 80 (2000), pp. 853–870.10.1080/01418610008212086
   Web of Science ®Google Scholar
• G.J. Wang, A.P. Sutton, and V. Vitek, A computer simulation study of 〈001〉 and 〈111〉 tilt boundaries: The multiplicity of structures, Acta Metall. 32 (1984), pp. 1093–1104.10.1016/0001-6160(84)90013-0
   Google Scholar
• S.P. Chen, D.J. Srolovitz, and A. F. Voter, Computer simulation on surfaces and [001] symmetric tilt grain boundaries in Ni, Al, and Ni3Al, J. Mater. Res. 4 (1989), pp. 62–77.10.1557/JMR.1989.0062
   Web of Science ®Google Scholar
• J.D. Rittner and D.N. Seidman, 〈110〉 symmetric tilt grain-boundary structures in fcc metals with low stacking-fault energies, Phys. Rev. B 54 (1996), pp. 6999–7015.10.1103/PhysRevB.54.6999
   PubMed Web of Science ®Google Scholar
• M.A. Tschopp and D. McDowell, Structures and energies of Σ 3 asymmetric tilt grain boundaries in copper and aluminium, Philos. Mag. 87 (2007), pp. 3147–3173.10.1080/14786430701255895
   Web of Science ®Google Scholar
• M.A. Tschopp and D. Mcdowell, Asymmetric tilt grain boundary structure and energy in copper and aluminium, Philos. Mag. 87 (2007), pp. 3871–3892.10.1080/14786430701455321
   Web of Science ®Google Scholar
• T. Muschik, W. Laub, U. Wolf, M.W. Finnis, and W. Gust, Energetic and kinetic aspects of the faceting transformation of a Σ3 grain boundary in Cu, Acta Metall. et Mater. 41 (1993), pp. 2163–2171.10.1016/0956-7151(93)90386-7
   Google Scholar
• J. Wang, O. Anderoglu, J.P. Hirth, A. Misra, and X. Zhang, Dislocation structures of Σ 3 112 twin boundaries in face centered cubic metals, App. Phys. Lett. 95 (2009), pp. 021908-1–021908-3.
   Google Scholar
• D. Wolf, Correlation between energy and volume expansion for grain boundaries in fcc metals, Scr. Metall. 23 (1989), pp. 1913–1918.10.1016/0036-9748(89)90482-1
   Google Scholar
• D. Wolf, Structure-energy correlation for grain boundaries in fcc metals—III. Symmetrical tilt boundaries, Acta Metall. et Mater. 38 (1990), pp. 781–790.10.1016/0956-7151(90)90030-K
   Google Scholar
• D. Wolf, Structure-energy correlation for grain boundaries in fcc metals—IV. Asymmetrical twist (general) boundaries, Acta Metall. et Mater. 38 (1990), pp. 791–798.10.1016/0956-7151(90)90031-B
   Google Scholar
• D.L. Olmsted, S.M. Foiles, and E.A. Holm, Survey of computed grain boundary properties in face-centered cubic metals: I. Grain boundary energy, Acta Mater. 57 (2009), pp. 3694–3703.
   Web of Science ®Google Scholar
• T. Uesugi and K. Higashi, First-principles calculation of grain boundary energy and grain boundary excess free volume in aluminum: Role of grain boundary elastic energy, J. Mater. Sci. 46 (2011), pp. 4199–4205.10.1007/s10853-011-5305-2
   Web of Science ®Google Scholar
• X. Liu, X. Wang, J. Wang, and H. Zhang, First-principles investigation of Mg segregation at Σ = 11(113) grain boundaries in Al, J.Phys.: Condens. Mat. 17 (2005), pp. 4301–4308.10.1088/0953-8984/17/27/006
   Web of Science ®Google Scholar
• M. Rajagopalan, M.A. Bhatia, M.A. Tschopp, D.J. Srolovitz, and K.N. Solanki, Atomic-scale analysis of liquid-gallium embrittlement of aluminum grain boundaries, Acta Mater. 73 (2014), pp. 312–325.10.1016/j.actamat.2014.04.011
   Web of Science ®Google Scholar
• M.A. Tschopp, K.N. Solanki, F. Gao, X. Sun, M.A. Khaleel, and M.F. Horstemeyer, Probing grain boundary sink strength at the nanoscale: Energetics and length scales of vacancy and interstitial absorption by grain boundaries in α-Fe, Phys. Rev. B 85 (2012), pp. 064108-1–064108-21.
   Web of Science ®Google Scholar
• E. Vamvakoupols and D. Tanguy, Equilibrium vacancy concentrations in Al- Σ=33(554)[1–10] by grand canonical Monte Carlo simulations, Phys. Rev. B 79 (2009), pp. 094116-1–094116-11.
   Google Scholar
• X.M. Bai, L.J. Vernon, R.G. Hoagland, A.F. Voter, M. Nastasi, and B.P. Uberuaga, Role of atomic structure on grain boundary-defect interactions in Cu, Phys. Rev. B 85 (2012), pp. 214103-1–214103-10.
   Web of Science ®Google Scholar
• D. Farkas and K. Ternes, Atomistic study of the interaction of lattice vacancies with grain boundaries in Ni3Al, Intermetallics 4 (1996), pp. 171–177.10.1016/0966-9795(95)00044-5
   Web of Science ®Google Scholar
• A. Suzuki and Y. Mishin, Atomistic modeling of point defects and diffusion in copper grain boundaries, Interface Sci. 11 (2003), pp. 131–148.10.1023/A:1021599310093
   Google Scholar
• G. Lu and N. Kioussis, Interaction of vacancies with a grain boundary in aluminium: A first-principles study, Phys. Rev. B 64 (2001), pp. 024101-1–024101-7.
   Google Scholar
• W. Xiao, C.S. Liu, Z.X. Tian, and W.T. Geng, Effect of applied stress on vacancy segregation near the grain boundary in nickel, J. Appl. Phys. 104 (2008), pp. 053519-1–053519-6.
   Google Scholar
• B.P. Uberuaga, L.J. Vernon, E. Martinez, and A.F. Voter, The relationship between grain boundary structure, defect mobility, and grain boundary sink efficiency, Sci. Rep. 5 (2015), 9095–9103.
   Web of Science ®Google Scholar
• C. Jiang, N. Swaminathan, J. Deng, D. Morgan, and I. Szlufarska, Effect of grain boundary stresses on sink strength, Mater. Res. Lett. 2 (2014), pp. 100–106.10.1080/21663831.2013.871588
   Web of Science ®Google Scholar
• A. Metsue, A. Oudriss, and X. Feaugas, Displacement field induced by a vacancy in nickel and some implications for the solubility of hydrogen, Philos. Mag. 94 (2014), pp. 3978–3991.10.1080/14786435.2014.975769
   Web of Science ®Google Scholar
• F.C. Larché and J.W. Cahn, Overview no. 41 The interactions of composition and stress in crystalline solids, Acta Metall. 33 (1985), pp. 331–357.10.1016/0001-6160(85)90077-X
   Google Scholar
• R. Kirchheim and J.P. Hirth, Stress and solubility for solutes with asymmetrical distortion fields, Acta Metall. 35 (1987), pp. 2899–2903.10.1016/0001-6160(87)90288-4
   Google Scholar
• H. Zhang, M.I. Mendelev, and D.J. Srolovitz, Mobility of Σ5 tilt grain boundaries: Inclination dependence, Scr. Mater. 52 (2005), pp. 1193–1198.10.1016/j.scriptamat.2005.03.012
   Web of Science ®Google Scholar
• W. Bollmann, Crystal Defects and Crystalline Interfaces, Springer-Verlag, Berlin, 1970.10.1007/978-3-642-49173-3
   Google Scholar
• M.S. Daw and M.I. Baskes, Semiempirical, quantum mechanical calculation of hydrogen embrittlement in metals, Phys. Rev. Lett. 50 (1983), pp. 1285–1288.10.1103/PhysRevLett.50.1285
   Web of Science ®Google Scholar
• J.E. Angelo, N.R. Moody, and M.I. Baskes, Trapping of hydrogen to lattice defects in nickel, Modell. Simul. Mater. Sci. Eng. 3 (1995), pp. 289–307.10.1088/0965-0393/3/3/001
   Web of Science ®Google Scholar
• C.B. Carter and S.M. Holmes, The stacking-fault energy of nickel, Philos. Mag. 35 (1977), pp. 1161–1172.10.1080/14786437708232942
   Web of Science ®Google Scholar
• L.E. Murr, Interfacial Phenomena in Metals and Alloys, Addison Wesley, Reading, MA, 1975.
   Google Scholar
• S.J. Plimpton, Fast parallel algorithms for short-range molecular dynamics, J. Computat. Phys. 117 (1995), pp. 1–19; LAMMPS for Large-scale Atomic Molecular Massively Parallel Simulator. Sandia Nat. Lab. (http://lammps.sandia.gov).10.1006/jcph.1995.1039
   Web of Science ®Google Scholar
• S.M. Foiles and J.J. Hoyt, Computation of grain boundary stiffness and mobility from boundary fluctuations, Acta Mater. 54 (2006), pp. 3351–3357.10.1016/j.actamat.2006.03.037
   Web of Science ®Google Scholar
• N.M. Rosengaard and H.L. Skriver, Calculated stacking-fault energies of elemental metals, Phys. Rev. B 47 (1993), pp. 12865–12873.10.1103/PhysRevB.47.12865
   PubMed Web of Science ®Google Scholar
• N. Bernstein and E.B. Tadmor, Tight-binding calculations of stacking energies and twinnability in fcc metals, Phys. Rev. B 69 (2004), pp. 094116-1–094116-10.
   Google Scholar
• J. Wang, A. Misra, and J.P. Hirth, Shear response of Σ3{112} twin boundaries in face-centered-cubic metals, Phys. Rev. B 83 (2011), pp. 064106-1–064106-8.
   Google Scholar
• M. Clavel and X. Feaugas, Micromechanisms of plasticity under multiaxial cyclic loading. Proc. 4th Int. Conf. on Biaxial/Multiaxial Fatigue, Paris, 1994, (vol. 1 pp. 17–30).
   Google Scholar
• P. Franciosi, The concepts of latent hardening and strain hardening in metallic single crystals, Acta Metall. 33 (1985), pp. 1601–1612.10.1016/0001-6160(85)90154-3
   Google Scholar
• J.P. Hirth and J.L. Lothe, Theory of Dislocations, 2nd ed., Wiley, New York, NY, 1982.
   Google Scholar
• C.B. Carter and I.L.F. Ray, On the stacking-fault energies of copper alloys, Philos. Mag. 35 (1977), pp. 189–200.10.1080/14786437708235982
   Web of Science ®Google Scholar
• M.L. Jenkins, Measurement of the stacking-fault energy of gold using the weak-beam technique of electron microscopy, Philos. Mag. 26 (1972), pp. 747–751.10.1080/14786437208230118
   Web of Science ®Google Scholar
• A. Hunter, I.J. Beyerlein, T.C. Germann, and M. Koslowski, Influence of the stacking fault energy surface on partial dislocations in fcc metals with a three-dimensional phase field dislocations dynamics model, Phys. Rev. B 84 (2011), pp. 144108-1–144108-10.
   Web of Science ®Google Scholar
• D.C. Bufford, Synthesis and properties of nanotwinned silver and aluminium. Ph.D. diss., Texas A&M University, 2013.
   Google Scholar
• P.J. Goodhew, T.Y. Tan, and R.W. Balluffi, Low energy planes for tilt grain boundaries in gold, Acta Metall. 26 (1978), pp. 557–567.10.1016/0001-6160(78)90108-6
   Google Scholar
• R. Dingreville, A. Hallil, and S. Berbenni, From coherent to incoherent mismatched interfaces: A generalized continuum formulation of surface stresses, J. Mech. Phys. Solids 72 (2014), pp. 40–60.10.1016/j.jmps.2014.08.003
   Web of Science ®Google Scholar
• P. Ehrhart, P. Jung, H. Schultz, and H. Ullmaier Atomic Defects in Metals. Landolt-Börnstein, New Series, Group III, H. Ullmaier, ed., Springer-Verlag, Berlin, 1991, pp. 242–250 .
   Google Scholar
• P.A. Korzhavyi, I.A. Abrikosov, B. Johansson, A.V. Ruban, and H.L. Skriver, First-principles calculations of the vacancy formation energy in transition and noble metals, Phys. Rev. B 59 (1999), pp. 11693–11703.10.1103/PhysRevB.59.11693
   Web of Science ®Google Scholar
• A. Metsue, A. Oudriss, J. Bouhattate, and X. Feaugas, Contribution of the entropy on the thermodynamic equilibrium of vacancies in nickel, J. Chem. Phys. 140 (2014), pp. 104705-1–104705-11.
   Web of Science ®Google Scholar
• D. Connétable, Y. Wang, and D. Tanguy, Segregation of hydrogen to defects in nickel using first-principles calculations: The case of self-interstitials and cavities, J. Alloys Compd. 614 (2014), pp. 211–220.10.1016/j.jallcom.2014.05.094
   Web of Science ®Google Scholar
• L.Y. Nemirovich-Danchenko, A.G. Lipnitskiĭ, and S.E. Kul’kova, Vacancies and their complexes in FCC metals, Phys. Solid State 49 (2007), pp. 1079–1085.10.1134/S1063783407060108
   Web of Science ®Google Scholar
• M.R. Sørensen, Y. Mishin, and A.F. Voter, Diffusion mechanisms in Cu grain boundaries, Phys. Rev. B 62 (2000), pp. 3658–3673.10.1103/PhysRevB.62.3658
   Web of Science ®Google Scholar
• J.D. Eshelby, The continuum theory of lattice defects, Solid State Phys. 3 (1956), pp. 79–144.
   Web of Science ®Google Scholar
• Y. Mishin, M.R. S⊘rensen, and A.F. Voter, Calculation of point-defect entropy in metals, Philos. Mag. A 81 (2001), pp. 2591–2612.10.1080/01418610108216657
   Web of Science ®Google Scholar