First principles calculation of composition dependence tracer and interdiffusion with phase change in γ/γ′ superalloy: A case study of Ir/Ir3Nb
Source abstract
Abstract
In this work, the composition dependent tracer and interdiffusion coefficient with phase change in γ/γ′ Ir/Ir3Nb superalloy are studied by means of first-principles calculation together with nudged elastic band, and quasi−harmonic thermodynamics. The formulae scattered in the literature for composition dependence tracer diffusion coefficient are summarized and executed using first principles calculation. Each term in the newly derived formulae, such as energy barrier, jump frequency, defect concentration, correlation, solvent enhancement factor, effective escape frequency, etc. is meticulously calculated. We find the composition dependent tracer diffusion coefficient of Nb in L12 γ′-Ir3Nb phase is contributed mainly from the antisite bridge rather than five-frequency model proposed in FCC γ-Ir dilute solid solution. The faster diffuser is Nb in γ-Ir, while Ir in γ′-Ir3Nb. Based on the tracer diffusion coefficient, the interdiffusion coefficient is obtained using Darken-Manning equation. The composition profile and phase boundary movement of γ/γ′ Ir/Ir3Nb superalloy are evaluated through an analytical solution of Matano-Boltzmann equations. The calculated diffusion coefficients and composition profile are in good agreement with experiments. Our findings not only serve as a successful example for the quantitative calculation of composition dependent tracer diffusion coefficient, but also shed lights on the physics behind the diffusion in intermetallics.
Source: expertdata · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: High Temperature Alloys and Creep · Intermetallics and Advanced Alloy Properties · Nuclear Materials and Properties
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (100+)
Show source-provided references
1. Paul · 2014
2. Diffusion of zinc in alpha brass
3. Zinc diffusion in alpha brass
4. On the theory of vacancy diffusion in alloys10.1103/PhysRev.74.1513 ↗
5. On the porosity observed in the Kirkendall effect10.1016/0001-6160(53)90112-6 ↗
6. The interdiffusion of polymers10.1126/science.250.4981.640 ↗
7. The discovery and acceptance of the Kirkendall Effect: the result of a short research career10.1007/BF02914706 ↗
8. Carving at the nanoscale: sequential galvanic exchange and Kirkendall growth at room temperature10.1126/science.1212822 ↗
9. The effects of diffusional couplings on compositional trajectories and interfacial free energies during phase separation in a quaternary Ni-Al-Cr-Re model superalloy10.1016/j.actamat.2022.118020 ↗
10. Theory of cross phenomena and their coefficients beyond Onsager theorem10.1080/21663831.2022.2054668 ↗
11. High-throughput determination of high-quality interdiffusion coefficients in metallic solids: a review10.1007/s10853-020-04805-1 ↗
12. On the relation between the diffusion-coefficients and concentrations of solid metals
13. Diffusion in binären Gemischen mit Volumenänderung, Zeitschrift Für Elektrochemie
14. Kirkaldy · 1987
15. The evaluation of data obtained with diffusion couples of binary single-phase and multiphase systems10.1016/0001-6160(69)90131-X ↗
16. Estimation of intrinsic diffusion coefficients in a pseudo-binary diffusion couple10.1016/j.scriptamat.2015.02.027 ↗
17. A novel concept of pseudo ternary diffusion couple for the estimation of diffusion coefficients in multicomponent systems10.1016/j.scriptamat.2018.01.002 ↗
18. Solving the issues of multicomponent diffusion in an equiatomic NiCoFeCr medium entropy alloy10.1016/j.actamat.2020.03.041 ↗
19. Experimental assessment of the thermodynamic factor for diffusion in CoCrFeNi and CoCrFeMnNi high entropy alloys10.1016/j.scriptamat.2018.07.040 ↗
20. Tracer diffusion in ordered pseudo-binary multicomponent aluminides10.1016/j.scriptamat.2019.11.044 ↗
21. A new approach for analysing interdiffusion in multicomponent alloys10.1016/j.scriptamat.2021.114143 ↗
22. Extracting interdiffusion coefficients from binary diffusion couples using traditional methods and a forward-simulation method10.1016/j.intermet.2012.11.012 ↗
23. An integrated experimental and computational study of diffusion and atomic mobility of the aluminum–magnesium system10.1016/j.actamat.2019.12.054 ↗
24. A pragmatic method to determine the composition-dependent interdiffusivities in ternary systems by using a single diffusion couple10.1016/j.scriptamat.2014.07.016 ↗
25. A novel Re-free Ni-based single-crystal superalloy with enhanced creep resistance and microstructure stability10.1016/j.actamat.2022.118336 ↗
26. Achieving thermally stable nanoparticles in chemically complex alloys via controllable sluggish lattice diffusion10.1038/s41467-022-32620-6 ↗
27. A general approach to quantify the uncertainty of interdiffusion coefficients in binary, ternary and multicomponent systems evaluated using Matano-based methods10.1016/j.actamat.2020.02.042 ↗
28. Recommendations for simplified yet robust assessments of atomic mobilities and diffusion coefficients of ternary and multicomponent solid solutions10.1016/j.scriptamat.2021.114227 ↗
29. Accurate and efficient measurement of impurity (dilute) diffusion coefficients without isotope tracer experiments10.1016/j.scriptamat.2016.09.040 ↗
30. A simple yet general model of binary diffusion coefficients emerged from a comprehensive assessment of 18 binary systems10.1016/j.actamat.2021.117077 ↗
31. Measurements of diffusion coefficients of Ce, Gd and Mn in Mg10.1016/j.mtla.2019.100353 ↗
32. Diffusion, mobility and their interrelation through free energy in binary metallic systems
33. Diffusion and the Kirkendall shift in binary alloys10.1016/0001-6160(67)90363-X ↗
34. Combined interdiffusion and self-diffusion analysis in Al-Cu liquid diffusion couple10.1016/j.scriptamat.2017.09.003 ↗
35. Composition dependence of tracer diffusion coefficients in Fe–Ga alloys: a case study by a tracer-diffusion couple method10.1016/j.actamat.2020.10.065 ↗
36. Diffusion in materials& mdash;History and recent developments10.2320/matertrans1989.39.1169 ↗
37. Diffusion in nickel-based intermetallic compounds taking the L12 structure10.1016/S0924-0136(01)00872-X ↗
38. CXXXIII. Impurity diffusion in crystals (mainly ionic crystals with the sodium chloride structure), London, Edinburgh10.1080/14786441108520633 ↗
39. LIII. Correlation effects in diffusion in crystals10.1080/14786435608238133 ↗
40. Solute diffusion in dilute alloys10.1016/0022-3115(78)90237-4 ↗
41. Diffusion of nickel in alloys based on the intermetallic compound Ni3Al(γ′)10.1002/pssa.2210070228 ↗
42. Diffusion via six-jump vacancy cycles in the L12 lattice, defect diffus
43. Pelleg · 2016
44. A theory of diffusion in the L1 2 structure II: tracer and chemical diffusion10.1016/S0022-3697(96)00130-8 ↗
45. A theory of diffusion in the L1 2 structure10.1016/S0022-3697(96)00129-1 ↗
46. Diffusion in Ni3Al, Ni3Ga and Ni3Ge10.1016/S0921-5093(00)01864-5 ↗
47. Analysis of diffusion mechanisms in Ni3Al, Ni3Ge and Ni3Ga, defect diffus
48. Ni diffusion in ceria lattice: a combined experimental and theoretical study10.1016/j.actamat.2021.117252 ↗
49. Swamps of hydrogen in equiatomic FeCuCrMnMo alloys: first-principles calculations10.1016/j.actamat.2019.09.014 ↗
50. Nonlinear Arrhenius behavior of self-diffusion in β−Ti and Mo
51. Vacancy surface migration mechanisms in dilute nickel-chromium alloys10.1016/j.scriptamat.2021.113998 ↗
52. High-throughput ab-initio dilute solute diffusion database10.1038/sdata.2016.54 ↗
53. A comprehensive first-principles study of solute elements in dilute Ni alloys: diffusion coefficients and their implications to tailor creep rate10.1016/j.actamat.2018.07.020 ↗
54. 3d transition metal impurities in aluminum: a first-principles study10.1103/PhysRevB.80.184111 ↗
55. Solute diffusion by self-interstitial defects and radiation-induced segregation in ferritic Fe–X (X=Cr, Cu, Mn, Ni, P, Si) dilute alloys10.1016/j.actamat.2020.03.038 ↗
56. Effect of stress on vacancy formation and diffusion in fcc systems: comparison between DFT calculations and elasticity theory10.1016/j.actamat.2020.09.053 ↗
57. Diffusion coefficients of alloying elements in dilute Mg alloys: a comprehensive first-principles study10.1016/j.actamat.2015.10.010 ↗
58. Solute–vacancy binding in aluminum10.1016/j.actamat.2007.06.039 ↗
59. First-principles calculation of self-diffusion coefficients10.1103/PhysRevLett.100.215901 ↗
60. First principles impurity diffusion coefficients10.1016/j.actamat.2009.05.006 ↗
61. Solute diffusion in metals: larger atoms can move faster10.1103/PhysRevLett.92.085901 ↗
62. Liu · 2023
63. Liu · 2023
64. Energetics of cobalt alloys and compounds and solute–vacancy binding in fcc cobalt: a first-principles database10.1016/j.actamat.2016.10.065 ↗
65. Diffusion coefficients of transition metals in fcc cobalt10.1016/j.actamat.2017.04.060 ↗
66. Exact model of vacancy-mediated solute transport in magnesium10.1103/PhysRevLett.118.105901 ↗
67. Correlation governs the impurity (Ti, Zr, Hf) diffusion in face−centered cubic iridium through first−principles calculation10.1016/j.calphad.2022.102433 ↗
68. Atomic diffusion mediated by vacancy defects in L12-Zr3Al: a first-principles study10.1016/j.jallcom.2019.153223 ↗
69. First-principles calculation of self-diffusion coefficients in Ni3Al10.1016/j.jallcom.2014.05.218 ↗
70. First-principles study of solute diffusion in Ni 3 Al, Chinese
71. Chemical diffusion in the iridium-richA1 andL12 phases in the Ir-Nb system
72. Mechanical properties of the novel L12-Ir3Z ultra-high temperature alloys (Z =Ti, V, Zr, Nb, Hf and Ta)10.1016/j.jallcom.2022.165244 ↗
73. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set10.1103/PhysRevB.54.11169 ↗
74. From ultrasoft pseudopotentials to the projector augmented-wave method10.1103/PhysRevB.59.1758 ↗
75. Atoms, molecules, solids, and surfaces: applications of the generalized gradient approximation for exchange and correlation10.1103/PhysRevB.46.6671 ↗
76. Improved tetrahedron method for Brillouin-zone integrations10.1103/PhysRevB.49.16223 ↗
77. Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points10.1063/1.1323224 ↗
78. The alloy theoretic automated toolkit: a user guide10.1016/S0364-5916(02)80006-2 ↗
79. Ab initio calculation of force constants and full phonon dispersions10.1103/PhysRevLett.69.2799 ↗
80. A first-principles approach to transition states of diffusion10.1088/0953-8984/24/30/305402 ↗
81. Mantina · 2008
82. Frequency factors and isotope effects in solid state rate processes10.1016/0022-3697(57)90059-8 ↗
83. Morgan · 2018
84. Vacancy mobility and interaction with transition metal solutes in Ni10.1088/0953-8984/26/48/485014 ↗
85. Simulation of copper atom diffusion via the vacancy mechanism in a dilute Fe-Cu alloy10.1103/PhysRevB.71.174205 ↗
86. Philibert · 2012
87. First-principles calculations of the vacancy formation energy in transition and noble metals10.1103/PhysRevB.59.11693 ↗
88. First-principles study of superabundant vacancy formation in metal hydrides10.1021/ja050475w ↗
89. Concerning the brittleness of iridium: an elastic and electronic view10.1016/j.matchemphys.2011.12.080 ↗
90. Thermodynamic properties and lattice misfit of Ir-based superalloys10.1016/j.intermet.2012.09.014 ↗
91. 1990
92. A combinatorial approach for extracting thermo-kinetic parameters from diffusion profiles10.1016/j.scriptamat.2011.10.025 ↗
93. Concentration-dependent atomic mobilities in FCC CoCrFeMnNi high-entropy alloys10.1016/j.actamat.2018.12.033 ↗
94. Comments on “Experimental assessment of the thermodynamic factor for diffusion in CoCrFeNi and CoCrFeMnNi high entropy alloys,”10.1016/j.scriptamat.2019.07.013 ↗
95. Bocquet · 1996 · 535
96. Kinetics of solute-enhanced diffusion in dilute face-centered-cubic alloys10.1103/PhysRev.154.561 ↗
97. Expression for the diffusion coefficient in intermetallic compounds with cubic structures10.1002/pssb.2221450206 ↗
98. Site preference of ternary alloying elements in Ni3Al: a first-principles study10.1016/j.actamat.2005.10.039 ↗
99. Random walks and correlation factor in diffusion in a three-dimensional lattice with coordination number 810.1080/01418618308234882 ↗
100. First principles prediction of the Al-Li phase diagram10.1007/s11661-021-06419-x ↗