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Journal of Materials Science

, Volume 54, Issue 5, pp 3975–3993 | Cite as

Atomistic modeling of interfacial segregation and structural transitions in ternary alloys

  • Yang Hu
  • Timothy J. Rupert
Computation
  • 51 Downloads

Abstract

Grain boundary engineering via dopant segregation can dramatically change the properties of a material. For metallic systems, most current studies concerning interfacial segregation and subsequent transitions of grain boundary structure are limited to binary alloys, yet many important alloy systems contain more than one type of dopant. In this work, hybrid Monte Carlo/molecular dynamics simulations are performed to investigate the behavior of dopants at interfaces in two model ternary alloy systems: Cu–Zr–Ag and Al–Zr–Cu. Trends in boundary segregation are studied, as well as the propensity for the grain boundary structure to become disordered at high temperature and doping concentration. For Al–Zr–Cu, we find that the two solutes prefer to occupy different sites at the grain boundary, leading to a synergistic doping effect. Alternatively, for Cu–Zr–Ag, there is site competition because the preferred segregation sites are the same. Finally, we find that thicker amorphous intergranular films can be formed in ternary systems by controlling the concentration ratio of different solute elements.

Notes

Acknowledgements

This research was supported by US Department of Energy, Office of Basic Energy Sciences, Materials Science and Engineering Division under Award No. DE-SC0014232.

References

  1. 1.
    McLean D (1957) Grain boundaries in metals, 1st edn. Clarendon Press, OxfordGoogle Scholar
  2. 2.
    Sutton AP, Balluffi RW (2006) Interfaces in crystalline materials. Oxford University Press, New YorkGoogle Scholar
  3. 3.
    Randle V (1993) The measurement of grain boundary geometry, 1st edn. Taylor and Francis, LondonGoogle Scholar
  4. 4.
    Howe JM (1997) Interfaces in materials: atomic structure, thermodynamics and kinetics of solid–vapor, solid–liquid and solid–solid interfaces. Wiley-Interscience, New YorkGoogle Scholar
  5. 5.
    Gottstein G, Shvindlerman LS (2009) Grain boundary migration in metals: thermodynamics, kinetics, applications, 2nd edn. CRC Press, New YorkCrossRefGoogle Scholar
  6. 6.
    Wolf D, Yip S (1992) Materials interfaces: atomic-level structure and properties, 1st edn. CRC Press, New YorkGoogle Scholar
  7. 7.
    Alexander BH, Balluffi RW (1957) The mechanism of sintering of copper. Acta Metall 5:666–677CrossRefGoogle Scholar
  8. 8.
    Burke JE (1957) Role of grain boundaries in sintering. J Am Ceram Soc 40:80–85CrossRefGoogle Scholar
  9. 9.
    Coble RL, Burke JE (1963) Sintering in ceramics. Progr Ceram Sci 3:197–251Google Scholar
  10. 10.
    Djohari H, Derby JJ (2009) Transport mechanisms and densification during sintering: II. Grain boundaries. Chem Eng Sci 64:3810–3816CrossRefGoogle Scholar
  11. 11.
    Meyers MA, Mishra A, Benson DJ (2006) Mechanical properties of nanocrystalline materials. Prog Mater Sci 51:427–556CrossRefGoogle Scholar
  12. 12.
    Kumar KS, Van Swygenhoven H, Suresh S (2003) Mechanical behavior of nanocrystalline metals and alloys1. Acta Mater 51:5743–5774CrossRefGoogle Scholar
  13. 13.
    Dao M, Lu L, Asaro RJ, De Hosson JT, Ma E (2007) Toward a quantitative understanding of mechanical behavior of nanocrystalline metals. Acta Mater 55:4041–4065CrossRefGoogle Scholar
  14. 14.
    Mathaudhu SN, Boyce BL (2015) Thermal stability: the next frontier for nanocrystalline materials. JOM 67:2785–2787CrossRefGoogle Scholar
  15. 15.
    Kalidindi AR, Chookajorn T, Schuh CA (2015) Nanocrystalline materials at equilibrium: a thermodynamic review. JOM 67:2834–2843CrossRefGoogle Scholar
  16. 16.
    Peng HR, Gong MM, Chen YZ, Liu F (2017) Thermal stability of nanocrystalline materials: thermodynamics and kinetics. Int Mater Rev 62:303–333CrossRefGoogle Scholar
  17. 17.
    Raabe D, Herbig M, Sandlobes S, Li Y, Tytko D, Kuzmina M, Ponge D, Choi PP (2014) Grain boundary segregation engineering in metallic alloys: a pathway to the design of interfaces. Curr Opin Solid State Mater Sci 18:253–261CrossRefGoogle Scholar
  18. 18.
    Seah MP (1980) Grain-boundary segregation. J Phys F Met Phys 10:1043–1064CrossRefGoogle Scholar
  19. 19.
    Jorgensen PJ, Westbrook JH (1964) Role of solute segregation at grain boundaries during final-stage sintering of alumina. J Am Ceram Soc 47:332–338CrossRefGoogle Scholar
  20. 20.
    Jorgensen PJ (1965) Modification of sintering kinetics by solute segregation in Al2O3. J Am Ceram Soc 48:207–210CrossRefGoogle Scholar
  21. 21.
    Schuler JD, Rupert TJ (2017) Materials selection rules for amorphous complexion formation in binary metallic alloys. Acta Mater 140:196–205CrossRefGoogle Scholar
  22. 22.
    Khalajhedayati A, Pan ZL, Rupert TJ (2016) Manipulating the interfacial structure of nanomaterials to achieve a unique combination of strength and ductility. Nat Commun 7:10802-1–10802-8CrossRefGoogle Scholar
  23. 23.
    Khalajhedayati A, Rupert TJ (2015) High-temperature stability and grain boundary complexion formation in a nanocrystalline Cu–Zr alloy. JOM 67:2788–2801CrossRefGoogle Scholar
  24. 24.
    Chookajorn T, Murdoch HA, Schuh CA (2012) Design of stable nanocrystalline alloys. Science 337:951–954CrossRefGoogle Scholar
  25. 25.
    Mayr SG, Bedorf D (2007) Stabilization of Cu nanostructures by grain boundary doping with Bi: experiment versus molecular dynamics simulation. Phys Rev B 76:024111-1–024111-8CrossRefGoogle Scholar
  26. 26.
    Harzer TP, Djaziri S, Raghavan R, Dehm G (2015) Nanostructure and mechanical behavior of metastable Cu–Cr thin films grown by molecular beam epitaxy. Acta Mater 83:318–332CrossRefGoogle Scholar
  27. 27.
    Dillon SJ, Tang M, Carter WC, Harmer MP (2007) Complexion: a new concept for kinetic engineering in materials science. Acta Mater 55:6208–6218CrossRefGoogle Scholar
  28. 28.
    Harmer MP (2011) The phase behavior of interfaces. Science 332:182–183CrossRefGoogle Scholar
  29. 29.
    Cantwell PR, Tang M, Dillon SJ, Luo J, Rohrer GS, Harmer MP (2014) Grain boundary complexions. Acta Mater 62:1–48CrossRefGoogle Scholar
  30. 30.
    Pan Z, Rupert TJ (2015) Amorphous intergranular films as toughening structural features. Acta Mater 89:205–214CrossRefGoogle Scholar
  31. 31.
    Luo J (2008) Liquid-like interface complexion: from activated sintering to grain boundary diagrams. Curr Opin Solid State Mater Sci 12:81–88CrossRefGoogle Scholar
  32. 32.
    Luo J, Wang H, Chiang Y (1999) Origin of solid-state activated sintering in Bi2O3-doped ZnO. J Am Ceram Soc 82:916–920CrossRefGoogle Scholar
  33. 33.
    Gupta VK, Yoon DH, Meyer HM, Luo J (2007) Thin intergranular films and solid-state activated sintering in nickel-doped tungsten. Acta Mater 55:3131–3142CrossRefGoogle Scholar
  34. 34.
    Nie J, Chan JM, Qin M, Zhou N, Luo J (2017) Liquid-like grain boundary complexion and sub-eutectic activated sintering in CuO-doped TiO2. Acta Mater 130:329–338CrossRefGoogle Scholar
  35. 35.
    Darling KA, Rajagopalan M, Komarasamy M, Bhatia MA, Hornbuckle BC, Mishra RS, Solanki KN (2016) Extreme creep resistance in a microstructurally stable nanocrystalline alloy. Nature 537:378–381CrossRefGoogle Scholar
  36. 36.
    Rajagopalan M, Darling K, Turnage S, Koju RK, Hornbuckle B, Mishin Y, Solanki KN (2017) Microstructural evolution in a nanocrystalline Cu–Ta alloy: a combined in-situ TEM and atomistic study. Mater Des 113:178–185CrossRefGoogle Scholar
  37. 37.
    Koju RK, Darling KA, Kecskes LJ, Mishin Y (2016) Zener pinning of grain boundaries and structural stability of immiscible alloys. JOM 68:1596–1604CrossRefGoogle Scholar
  38. 38.
    Mishin Y (2014) Calculation of the γ/γ′ interface free energy in the Ni–Al system by the capillary fluctuation method. Model Simul Mater Sci Eng 22:045001-1–045001-16CrossRefGoogle Scholar
  39. 39.
    Pun GP, Yamakov V, Mishin Y (2015) Interatomic potential for the ternary Ni–Al–Co system and application to atomistic modeling of the B2–L10 martensitic transformation. Model Simul Mater Sci Eng 23:065006CrossRefGoogle Scholar
  40. 40.
    Williams PL, Mishin Y (2009) Thermodynamics of grain boundary premelting in alloys. II. Atomistic simulation. Acta Mater 57:3786–3794CrossRefGoogle Scholar
  41. 41.
    Li A, Szlufarska I (2017) Morphology and mechanical properties of nanocrystalline Cu/Ag alloy. J Mater Sci 52:4555–4567.  https://doi.org/10.1007/s10853-016-0700-3 CrossRefGoogle Scholar
  42. 42.
    Ke X, Sansoz F (2017) Segregation-affected yielding and stability in nanotwinned silver by microalloying. Phys Rev Mater 1(6):063604CrossRefGoogle Scholar
  43. 43.
    Cipolloni G, Pellizzari M, Molinari A, Hebda M, Zadra M (2015) Contamination during the high-energy milling of atomized copper powder and its effects on spark plasma sintering. Powder Technol 275:51–59CrossRefGoogle Scholar
  44. 44.
    Zhou NX, Luo J (2015) Developing grain boundary diagrams for multicomponent alloys. Acta Mater 91:202–216CrossRefGoogle Scholar
  45. 45.
    Zhou NX, Hu T, Luo J (2016) Grain boundary complexions in multicomponent alloys: challenges and opportunities. Curr Opin Solid State Mater Sci 20:268–277CrossRefGoogle Scholar
  46. 46.
    Inoue A (2000) Stabilization of metallic supercooled liquid and bulk amorphous alloys. Acta Mater 48:279–306CrossRefGoogle Scholar
  47. 47.
    Zhou N, Hu T, Huang J, Luo J (2016) Stabilization of nanocrystalline alloys at high temperatures via utilizing high-entropy grain boundary complexions. Scr Mater 124:160–163CrossRefGoogle Scholar
  48. 48.
    Sadigh B, Erhart P, Stukowski A, Caro A, Martinez E, Zepeda-Ruiz L (2012) Scalable parallel Monte Carlo algorithm for atomistic simulations of precipitation in alloys. Phys Rev B 85:184203-1–184203-11CrossRefGoogle Scholar
  49. 49.
    Plimpton S (1995) Fast parallel algorithms for short-range molecular-dynamics. J Comput Phys 117:1–19CrossRefGoogle Scholar
  50. 50.
    Zhang L, Lu C, Tieu K (2014) Atomistic simulation of tensile deformation behavior of Σ5 tilt grain boundaries in copper bicrystal. Sci Rep 4:5919-1–5919-9Google Scholar
  51. 51.
    Tschopp MA, Coleman SP, McDowell DL (2015) Symmetric and asymmetric tilt grain boundary structure and energy in Cu and Al (and transferability to other fcc metals). Integr Mater Manuf Innov 4:11-1–11-14CrossRefGoogle Scholar
  52. 52.
    Stukowski A (2010) Visualization and analysis of atomistic simulation data with OVITO—the open visualization tool. Model Simul Mater Sci Eng 18:015012-1–015012-7Google Scholar
  53. 53.
    Honeycutt JD, Andersen HC (1987) Molecular-dynamics study of melting and freezing of small Lennard-Jones clusters. J Phys Chem US 91:4950–4963CrossRefGoogle Scholar
  54. 54.
    Frolov T, Asta M, Mishin Y (2015) Segregation-induced phase transformations in grain boundaries. Phys Rev B 92:020103-1–020103-5CrossRefGoogle Scholar
  55. 55.
    Liu XY, Xu W, Foiles SM, Adams JB (1998) Atomistic studies of segregation and diffusion in Al–Cu grain boundaries. Appl Phys Lett 72:1578–1580CrossRefGoogle Scholar
  56. 56.
    Carpenter DT, Watanabe M, Barmak K, Williams DB (1999) Low-magnification quantitative X-ray mapping of grain-boundary segregation in aluminum–4 wt.% copper by analytical electron microscopy. Microsc Microanal 5:254–266CrossRefGoogle Scholar
  57. 57.
    Chen Y, Gao N, Sha G, Ringer SP, Starink MJ (2016) Microstructural evolution, strengthening and thermal stability of an ultrafine-grained Al–Cu–Mg alloy. Acta Mater 109:202–212CrossRefGoogle Scholar
  58. 58.
    Tsivoulas D, Robson JD (2015) Heterogeneous Zr solute segregation and Al3Zr dispersoid distributions in Al–Cu–Li alloys. Acta Mater 93:73–86CrossRefGoogle Scholar
  59. 59.
    Yan HB, Gan FX, Huang DQ (1989) Evaporated Cu–Al amorphous-alloys and their phase-transition. J Non-Cryst Solids 112:221–227CrossRefGoogle Scholar
  60. 60.
    Yang JJ, Yang Y, Wu K, Chang YA (2005) The formation of amorphous alloy oxides as barriers used in magnetic tunnel junctions. J Appl Phys 98:074508-1–074508-6Google Scholar
  61. 61.
    Cui YY, Wang TL, Li JH, Dai Y, Liu BX (2011) Thermodynamic calculation and interatomic potential to predict the favored composition region for the Cu–Zr–Al metallic glass formation. Phys Chem Chem Phys 13:4103–4108CrossRefGoogle Scholar
  62. 62.
    Daw MS, Baskes MI (1984) Embedded-atom method: derivation and application to impurities, surfaces, and other defects in metals. Phys Rev B 29:6443–6453CrossRefGoogle Scholar
  63. 63.
    Fujita T, Guan PF, Sheng HW, Inoue A, Sakurai T, Chen MW (2010) Coupling between chemical and dynamic heterogeneities in a multicomponent bulk metallic glass. Phys Rev B 81:140204-1–140204-4CrossRefGoogle Scholar
  64. 64.
    Cheng YQ, Ma E, Sheng HW (2009) Atomic level structure in multicomponent bulk metallic glass. Phys Rev Lett 102:245501-1–245501-4Google Scholar
  65. 65.
    Hu Y, Schuler JD, Rupert TJ (2018) Identifying interatomic potentials for the accurate modeling of interfacial segregation and structural transitions. Comput Mater Sci 148:10–20CrossRefGoogle Scholar
  66. 66.
    Murray JL (1985) The aluminium–copper system. Int Met Rev 30(1):211–234CrossRefGoogle Scholar
  67. 67.
    Turchanin M (1997) Calorimetric research on the heat of formation of liquid alloys of copper with group IIIA and group IVA metals. Powder Metall Met Ceram 36:253–263CrossRefGoogle Scholar
  68. 68.
    Edwards RK, Downing JH (1956) The thermodynamics of the liquid solutions in the triad Cu–Ag–Au. I. The Cu–Ag system. J Phys Chem US 60:108–111CrossRefGoogle Scholar
  69. 69.
    Esin YO, Bobrov NP, Petrushevskiy MS, Geld PV (1974) Enthalpy of formation of liquid aluminum-alloys with titanium and zirconium. Russ Metall 5:86–89Google Scholar
  70. 70.
    Witusiewicz VT, Hecht U, Fries SG, Rex S (2004) The Ag–Al–Cu system: part I: reassessment of the constituent binaries on the basis of new experimental data. J Alloys Compd 385:133–143Google Scholar
  71. 71.
    Jain A, Ong SP, Hautier G, Chen W, Richards WD, Dacek S, Cholia S, Gunter D, Skinner D, Ceder G (2013) Commentary: the materials project: a materials genome approach to accelerating materials innovation. APL Mater 1:011002-1–011002-11CrossRefGoogle Scholar
  72. 72.
    Lazarus D (1949) The variation of the adiabatic elastic constants of KCl, NaCl, CuZn, Cu, and Al with pressure to 10,000 bars. Phys Rev 76:545–553CrossRefGoogle Scholar
  73. 73.
    Hearmon RFS (1946) The elastic constants of anisotropic materials. Rev Mod Phys 18:409–440CrossRefGoogle Scholar
  74. 74.
    Hearmon RFS (1956) The elastic constants of anisotropic materials—II. Adv Phys 5:323–382CrossRefGoogle Scholar
  75. 75.
    Straumanis ME, Yu LS (1969) Lattice parameters, densities, expansion coefficients and perfection of structure of Cu and of Cu-in alpha phase. Acta Cryst 25:676–682CrossRefGoogle Scholar
  76. 76.
    Hertzberg RW (1996) Deformation and fracture and fracture mechanics of engineering materials, 4th edn. Wiley, New YorkGoogle Scholar
  77. 77.
    Methfessel M, Hennig D, Scheffler M (1992) Trends of the surface relaxations, surface energies, and work-functions of the 4d transition-metals. Phys Rev B 46:4816–4829CrossRefGoogle Scholar
  78. 78.
    Liu LG, Bassett WA (1973) Compression of Ag and phase transformation of NaCl. J Appl Phys 44:1475–1479CrossRefGoogle Scholar
  79. 79.
    Straumanis ME, Woodward CL (1971) Lattice parameters and thermal expansion coefficients of Al, Ag and Mo at low temperatures. Comparison with dilatometric data. Acta Cryst 27:549–551CrossRefGoogle Scholar
  80. 80.
    Yang S, Zhou N, Zheng H, Ong SP, Luo J (2018) First-order interfacial transformations with a critical point: breaking the symmetry at a symmetric tilt grain boundary. Phys Rev Lett 120:085702-1–085702-6Google Scholar
  81. 81.
    Tewari A, Galmarini S, Stuer M, Bowen P (2012) Atomistic modeling of the effect of codoping on the atomistic structure of interfaces in alpha-alumina. J Eur Ceram Soc 32:2935–2948CrossRefGoogle Scholar
  82. 82.
    Huang ZF, Chen F, Shen Q, Zhang L, Rupert TJ (work in preparation) Combined effects of nonmetallic impurities and planned metallic dopants on grain boundary energy and strengthGoogle Scholar
  83. 83.
    Dieter GE (1986) Mechanical metallurgy, 3rd edn. McGraw-Hill, New YorkGoogle Scholar
  84. 84.
    Chen N, Niu LL, Zhang Y, Shu X, Zhou HB, Jin S, Ran G, Lu GH, Gao F (2016) Energetics of vacancy segregation to [100] symmetric tilt grain boundaries in bcc tungsten. Sci Rep 6:36955-1–36955-12Google Scholar
  85. 85.
    Zhou X, Song J (2017) Effect of local stress on hydrogen segregation at grain boundaries in metals. Mater Lett 196:123–127CrossRefGoogle Scholar
  86. 86.
    Liu XY, Adams JB (1998) Grain-boundary segregation in Al–10% Mg alloys at hot working temperatures. Acta Mater 46:3467–3476CrossRefGoogle Scholar
  87. 87.
    Wang D, Tan H, Li Y (2005) Multiple maxima of GFA in three adjacent eutectics in Zr–Cu–Al alloy system—a metallographic way to pinpoint the best glass forming alloys. Acta Mater 53:2969–2979CrossRefGoogle Scholar
  88. 88.
    Wang XD, Jiang QK, Cao QP, Bednarcik J, Franz H, Jiang JZ (2008) Atomic structure and glass forming ability of Cu46Zr46Al8 bulk metallic glass. J Appl Phys 104:093519-1–093519-5Google Scholar
  89. 89.
    Inoue A, Zhang W (2002) Formation, thermal stability and mechanical properties of Cu–Zr–Al bulk glassy alloys. Mater Trans 43:2921–2925CrossRefGoogle Scholar

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Authors and Affiliations

  1. 1.Materials Science and EngineeringUniversity of CaliforniaIrvineUSA
  2. 2.Mechanical and Aerospace EngineeringUniversity of CaliforniaIrvineUSA

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