Atomic and electronic basis for solutes strengthened (010) anti-phase boundary of L12 Co3(Al, TM): A comprehensive first-principles study

Abstract The crystallographic and electronic structures of (010) APB of L12 Co3Al0.75TM0.25 are studied by high-resolution transmission electron microscopy and first-principles calculations. Effects of solute atoms (TM = Cr, Hf, Mo, Ni, Re, Ru, Ta, Ti, W and Y) on the formation energy, lattice parameters/distortion, magnetism, and bonding strength of the (010) APB in Co3Al0.75TM0.25 are obtained from first-principles calculations. Comparing to the equilibrium volume of Co3Al, it is found that the volume change of the Co3Al0.75TM0.25 with and without the presence of APB increases linearly with the volume of the corresponding FCC elements, indicating the contribution of the solute atoms on lattice distortion of bulk and (010) APB. Particularly, the strong dependence of the APB energy on the composition is comprehensively discussed together with the available experimental and theoretical data in the literature. The negative (010) APB energy indicates that the formation of (010) APB could stabilize the ordered L12 (or the FCC-lattice) Co3Al, and the local L12 → D022 phase transformation can occur. The physical natures of lattice distortions caused by the fault layers of APB and the solute atoms are characterized by bonding charge density. It is found that the solute atoms, occupying Al site of L12 phase and its (010) APB, increase the local bonding strength along (010) through the electron redistribution during forming the chemical bonds with Co, revealing an intrinsic solid-solution strengthening mechanism. This work provides an insight into the atomic and electronic basis for solid-solution strengthening mechanism of L12 Co3Al0.75TM0.25.

[1]  Y. Koyama,et al.  The role of antiphase boundaries in the kinetic process of the L12 → D022 structural change of an Ni3Al0.45V0.50 alloy , 2006 .

[2]  S. Shang,et al.  Temperature-dependent ideal strength and stacking fault energy of fcc Ni: a first-principles study of shear deformation , 2012, Journal of physics. Condensed matter : an Institute of Physics journal.

[3]  Suveen N. Mathaudhu,et al.  First-principles Calculations of Twin-boundary and Stacking-fault Energies in Magnesium , 2010 .

[4]  D. Dimiduk,et al.  The compositional dependence of antiphase-boundary energies and the mechanism of anomalous flow in Ni3 Al alloys , 1993 .

[5]  T. Pollock,et al.  Planar defect formation in the γ′ phase during high temperature creep in single crystal CoNi-base superalloys , 2016 .

[6]  A. Hussein,et al.  The strength and dislocation microstructure evolution in superalloy microcrystals , 2017 .

[7]  Shun-Li Shang,et al.  Atomic and electronic basis for the serrations of refractory high-entropy alloys , 2017, npj Computational Materials.

[8]  S. K. Makineni,et al.  Synthesis of a new tungsten-free γ–γ′ cobalt-based superalloy by tuning alloying additions , 2015 .

[9]  Wang,et al.  Correlation hole of the spin-polarized electron gas, with exact small-wave-vector and high-density scaling. , 1991, Physical review. B, Condensed matter.

[10]  C. Woodward,et al.  The Chemistry of Deformation: How Solutes Soften Pure Metals , 2005, Science.

[11]  F. Birch.  Finite Elastic Strain of Cubic Crystals , 1947 .

[12]  Zi-kui Liu,et al.  Electron localization morphology of the stacking faults in Mg: A first-principles study , 2012 .

[13]  H. Adachi,et al.  Plastic deformation of polycrystals of Co3(Al,W) with the L12 structure , 2011 .

[14]  A. Janotti,et al.  A first-principles study of the effect of Ta on the superlattice intrinsic stacking fault energy of L12-Co3(Al,W) , 2012 .

[15]  Skriver,et al.  Ab initio study of long-period superstructures in close-packed A3B compounds. , 1994, Physical review. B, Condensed matter.

[16]  G. Kresse,et al.  From ultrasoft pseudopotentials to the projector augmented-wave method , 1999 .

[17]  T. Pollock,et al.  Flow stress anomalies in γ/γ′ two-phase Co–Al–W-base alloys , 2007 .

[18]  Ducastelle,et al.  L12-D022 competition in the pseudobinary (Pt, Rh)3V, Pt3(V, Ti), and (Pd, Rh)3V alloys: Phase stability and electronic structure. , 1996, Physical review letters.

[19]  Chao Jiang.  First-principles study of Co3(Al,W) alloys using special quasi-random structures , 2008 .

[20]  Yi Wang,et al.  Bonding charge density from atomic perturbations , 2015, J. Comput. Chem..

[21]  H. Mughrabi.  The importance of sign and magnitude of γ/γ′ lattice misfit in superalloys—with special reference to the new γ′-hardened cobalt-base superalloys , 2014 .

[22]  T. Pollock,et al.  Creep deformation-induced antiphase boundaries in L12-containing single-crystal cobalt-base superalloys , 2014 .

[23]  P. Bronsveld,et al.  Superlattice intrinsic stacking faults in γ′ precipitates , 1985 .

[24]  Zi-kui Liu,et al.  Anomalous phonon stiffening associated with the (1 1 1) antiphase boundary in L12 Ni3Al , 2015 .

[25]  H. Christ,et al.  Thermodynamic calculations in the development of high-temperature Co–Re-based alloys , 2014 .

[26]  C. Colinet,et al.  Ab initio determination of the (001) antiphase-boundary energy in the D022 Ni3V compound , 2002 .

[27]  Zi-kui Liu,et al.  Power law scaled hardness of Mn strengthened nanocrystalline AlMn non-equilibrium solid solutions , 2016 .

[28]  Mark Peplow,et al.  The next big hit in molecule Hollywood , 2017, Nature.

[29]  M. Baudisch,et al.  Ultrafast electron diffraction imaging of bond breaking in di-ionized acetylene , 2016, Science.

[30]  Dierk Raabe,et al.  Ultrastrong steel via minimal lattice misfit and high-density nanoprecipitation , 2017, Nature.

[31]  A. Argon,et al.  Creep resistance of CMSX-3 nickel base superalloy single crystals , 1992 .

[32]  Creep behavior of a novel Co-Al-W-base single crystal alloy containing Ta and Ti at 982 ∘C , 2014 .

[33]  Paxton,et al.  High-precision sampling for Brillouin-zone integration in metals. , 1989, Physical review. B, Condensed matter.

[34]  G. Kresse,et al.  Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set , 1996 .

[35]  M. Mills,et al.  High resolution energy dispersive spectroscopy mapping of planar defects in L12-containing Co-base superalloys , 2015 .

[36]  Q. Feng,et al.  Improved high temperature γ′ stability of Co–Al–W-base alloys containing Ti and Ta , 2013 .

[37]  T. Pollock,et al.  High-temperature strength and deformation of γ/γ′ two-phase Co–Al–W-base alloys , 2008 .

[38]  Yunzhi Wang,et al.  Microtwinning and other shearing mechanisms at intermediate temperatures in Ni-based superalloys , 2009 .

[39]  J. Etheridge,et al.  The Bonding Electron Density in Aluminum , 2011, Science.

[40]  J. Saal,et al.  Energetics of antiphase boundaries in γ′ Co3(Al,W)-based superalloys , 2016 .

[41]  David P. Pope,et al.  A theory of the anomalous yield behavior in L12 ordered alloys , 1984 .

[42]  Zi-kui Liu,et al.  Electronic structures of long periodic stacking order structures in Mg: A first-principles study , 2014 .

[43]  Yi Wang,et al.  Magnetic perturbation and associated energies of the antiphase boundaries in ordered Ni3Al , 2010 .

[44]  S. Karthikeyan,et al.  Yield anomaly in L12 Co3AlxW1−x vis-à-vis Ni3Al , 2017 .

[45]  Zi-kui Liu,et al.  Strengthening Mg by self-dispersed nano-lamellar faults , 2017 .

[46]  K. Ishida,et al.  Cobalt-Base High-Temperature Alloys , 2006, Science.

[47]  Liu,et al.  Origin of long-period superlattices in Ag-Mg alloys. , 1993, Physical review. B, Condensed matter.

[48]  R. Reed,et al.  Primary creep in single crystal superalloys: Origins, mechanisms and effects , 2007 .

[49]  B. Johansson,et al.  Anisotropic lattice distortions in random alloys from first-principles theory. , 2001, Physical review letters.

[50]  Fujio Izumi,et al.  VESTA: a three-dimensional visualization system for electronic and structural analysis , 2008 .

[51]  K. Ishida,et al.  Ductility enhancement by boron addition in Co–Al–W high-temperature alloys , 2009 .

[52]  Blöchl,et al.  Improved tetrahedron method for Brillouin-zone integrations. , 1994, Physical review. B, Condensed matter.

[53]  C. Colinet.  Ab-initio calculation of enthalpies of formation of intermetallic compounds and enthalpies of mixing of solid solutions , 2003 .

[54]  F. Birch,et al.  Finite strain isotherm and velocities for single‐crystal and polycrystalline NaCl at high pressures and 300°K , 1978 .

[55]  S. K. Makineni,et al.  A new tungsten-free γ–γ’ Co–Al–Mo–Nb-based superalloy , 2015 .

[56]  Zi-kui Liu,et al.  First-principles calculations of pure elements: Equations of state and elastic stiffness constants , 2010 .

[57]  T. Pollock,et al.  Solute partitioning in multi-component γ/γ′ Co–Ni-base superalloys with near-zero lattice misfit , 2016 .

[58]  T. Pollock,et al.  Creep-induced planar defects in L12-containing Co- and CoNi-base single-crystal superalloys , 2015 .

[59]  Guoqing Chen,et al.  First-principle calculation of yield stress anomaly of Ni3Al-based alloys , 2013 .

[60]  T. Nieh,et al.  Correlation between lattice distortion and friction stress in Ni-based equiatomic alloys , 2017 .

[61]  X. J. Liu,et al.  First-principles investigation of electronic, mechanical and thermodynamic properties of L12 ordered Co3(M, W) (M = Al, Ge, Ga) phases , 2013 .

[62]  H. Chang,et al.  Creep behavior in a γ′ strengthened Co–Al–W–Ta–Ti single-crystal alloy at 1000 °C , 2015 .

[63]  Q. Feng,et al.  Improved High-Temperature Microstructural Stability and Creep Property of Novel Co-Base Single-Crystal Alloys Containing Ta and Ti , 2014 .

[64]  S. Neumeier,et al.  Microstructure and creep strength of different γ/γ′-strengthened Co-base superalloy variants , 2010 .

[65]  D. Dye,et al.  Alloying effects in polycrystalline γ′ strengthened Co-Al-W base alloys , 2014 .

[66]  K. Kishida,et al.  Single-crystal elastic constants of Co-3(Al,W) with the L1(2) structure , 2007 .

[67]  S. Neumeier,et al.  Elemental partitioning, lattice misfit and creep behaviour of Cr containing γ′ strengthened Co base superalloys , 2016 .

[68]  Fujio Izumi,et al.  VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data , 2011 .

[69]  Yi Wang,et al.  Lattice distortion induced anomalous ferromagnetism and electronic structure in FCC Fe and Fe-TM (TM = Cr, Ni, Ta and Zr) alloys , 2015 .

[70]  R. Banerjee,et al.  Solute partitioning and site preference in γ/γ′ cobalt-base alloys , 2012 .

[71]  S. Neumeier,et al.  Mechanical properties and lattice misfit of γ/γ′ strengthened Co-base superalloys in the Co–W–Al–Ti quaternary system , 2014 .

[72]  A. Pasturel,et al.  Structural stability of one-dimensional long-period structures in the TiAl3 compound , 2002 .