Influence of applied electric field on atom diffusion behavior and mechanism for W/NiFe interface in diffusion bonding of Steel/NiFe interlayer/W by spark plasma sintering
Source abstract
Abstract
Abstract Influence of applied electric field on atom diffusion behavior and mechanism for W/NiFe interface in diffusion bonding of Steel/NiFe interlayer/W by spark plasma sintering was studied using the first-principles calculations. The result indicates that applied electric field reduces d-orbital electron concentrations of W atom and Ni atom effectively, and then weakens W-W metallic bonding/Ni-Ni metallic bonding and Nisp-W metallic bonding/Wsp-Ni metallic bonding for W/NiFe diffusion interface, which decides the vacancy formation energy and solute atom migration energy. Therefore, the diffusion activation energy composed by vacancy formation energy and solute atom migration energy was reduced and leading to the increasing interfacial atom diffusion coefficient. Moreover, because W atom is more susceptible to applied electric field due to the smaller stability of d-orbital electrons than Ni atom, the decline degrees of W-W and Nisp-W metallic bonding strength are larger than those of Ni-Ni and Wsp-Ni metallic bonding strength. Therefore, the accelerating effect for Ni atom diffusing into W slab is larger than W atom diffusing into NiFe slab on W/NiFe interface, presented as that the diffusion activation energies for them decrease by 0.37 eV and 0.07 eV, and the diffusion coefficients at 1400 K increase by 26.72 times and 2.23 times, respectively.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Advanced materials and composites · Intermetallics and Advanced Alloy Properties · Advanced Welding Techniques Analysis
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (77)
Show source-provided references
1. Precipitation strengthening in titanium microalloyed high-strength steel plates with new generation-thermomechanical controlled processing (NG-TMCP)10.1016/j.jallcom.2016.08.010 ↗
2. Novel laser rapidly solidified medium-entropy high speed steel coatings with enhanced hot wear resistance10.1016/j.jallcom.2018.09.122 ↗
3. Electrochemical and passive behaviour of tin alloyed ferritic stainless steel in concrete environment10.1016/j.apsusc.2017.12.243 ↗
4. High density, uniformly distributed W/UO2 for use in Nuclear Thermal Propulsion10.1016/j.jnucmat.2017.01.033 ↗
5. Sputtering effects on mirrors made of different tungsten grades10.1016/j.jnucmat.2017.10.020 ↗
6. Structure, mechanical and tribological properties of HVOF sprayed (WC-Co+Al) composite coating on ductile cast iron10.6000/2369-3355.2017.04.01.2 ↗
7. Smart tungsten alloys as a material for the first wall of a future fusion power plant10.1088/1741-4326/aa6816 ↗
8. Effect of hydrogen addition on diffusion bonding behavior of Ti-55 alloy10.1016/j.msea.2018.10.032 ↗
9. An in-situ study of the interface microstructure of solid-state additive deposition of AA7075 on AZ31B substrate10.1016/j.apsusc.2019.144974 ↗
10. Transient liquid phase diffusion bonding of Ti-24Al-15Nb-1Mo alloy to TiAl intermetallics10.1016/j.msea.2015.10.075 ↗
11. HIP joining of tungsten armor to ferritic-martensitic steel with a zirconium interlayer
12. Microstructure and mechanical properties of diffusion bonded W/steel joint using V/Ni composite interlayer10.1016/j.matchar.2013.10.013 ↗
13. Joining of tungsten to ferritic/martensitic steels by hot isostatic pressing10.1016/j.jnucmat.2013.02.033 ↗
14. Effect of holding time on the microstructure and strength of tungsten/ferritic steel joints diffusion bonded with a nickel interlayer10.1016/j.msea.2009.04.043 ↗
15. A high-entropy alloy with hierarchical nanoprecipitates and ultrahigh strength10.1126/sciadv.aat8712 ↗
16. Microstructure, texture and mechanical properties of hot rolled and annealed Ni-Fe-W and Ni-Fe-W-Co matrix alloys10.1016/j.jallcom.2018.01.336 ↗
17. Vacuum diffusion bonding W to W-Cu composite: Interfacial microstructure and mechanical properties10.1016/j.vacuum.2019.03.060 ↗
18. Acceleration of metal-atom diffusion in electric field at metal/insulator interfaces: first-principles study10.7567/JJAP.57.04FB05 ↗
19. Functionally graded material of 304L stainless steel and inconel 625 fabricated by directed energy deposition: characterization and thermodynamic modeling10.1016/j.actamat.2016.02.019 ↗
20. Tailoring of antibacterial and osteogenic properties of Ti6Al4V by plasma electrolytic oxidation10.1016/j.apsusc.2018.04.267 ↗
21. Adsorption and diffusion of lithium and sodium on defective rhenium disulfide: a first principles study10.1021/acsami.7b13604 ↗
22. Adsorption and diffusion mechanism of hydrogen atom on the Li2O (111) and (110) surfaces from first principles calculations10.1016/j.jnucmat.2018.11.008 ↗
23. First-principles investigation on diffusion mechanism of alloying elements in dilute Zr alloys10.1016/j.actamat.2018.05.015 ↗
24. First-principles prediction of oxygen diffusivity near the (101¯2) twin boundary in titanium10.1016/j.actamat.2018.05.076 ↗
25. Surface alloying of chromium/tungsten/stannum on pure nickel and theoretical analysis of strengthening mechanism10.1016/j.apsusc.2020.147477 ↗
26. Self-consistent equations including exchange and correlation effects10.1103/PhysRev.140.A1133 ↗
27. Quantum Theory Group Tulane University, generalized gradient approximation made simple10.1103/PhysRevLett.77.3865 ↗
28. Rehabilitation of the Perdew-Burke-Ernzerhof generalized gradient approximation for layered materials10.1103/PhysRevB.95.081105 ↗
29. Redox behavior of a low-doped Pr-CeO2 (111) surface. A DFT+ U study10.1016/j.apsusc.2016.12.245 ↗
30. Adsorption and migration behavior of Si atoms on the hydrogen-terminated diamond (001) surface: a first principles study10.1016/j.apsusc.2017.05.195 ↗
31. First-principles investigation on stability and oxygen adsorption behavior of a O/B2 interface in Ti2AlNb alloys10.1016/j.jallcom.2019.152926 ↗
32. A climbing image nudged elastic band method for finding saddle points and minimum energy paths10.1063/1.1329672 ↗
33. Non-Arrhenius grain growth in strontium titanate: Quantification of bimodal grain growth10.1016/j.actamat.2019.05.040 ↗
34. Design of active bifunctional electrocatalysts using single atom doped transition metal dichalcogenides10.1016/j.apsusc.2018.11.147 ↗
35. Special points for Brillouin-zone integrations10.1103/PhysRevB.13.5188 ↗
36. Berry curvature dipole current in the transition metal dichalcogenides family10.1103/PhysRevB.98.121109 ↗
37. Accurate electronic free energies of the 3 d, 4 d, and 5 d transition metals at high temperatures10.1103/PhysRevB.95.165126 ↗
38. Calculation of the magnetic anisotropy with projected-augmented-wave methodology and the case study of disordered Fe 1–x Co x alloys10.1103/PhysRevB.93.224425 ↗
39. Site preference of ternary alloying additions in FeAl and NiAl by first-principles calculations10.1016/1359-6454(95)00297-9 ↗
40. Electronic structure and magnetic properties of Mn Co, and Ni substitution of Fe in Fe4N
41. First-principles computational study of Ni/α-Al2O3 hybrid interface reactions under extreme thermodynamic conditions10.1016/j.apsusc.2019.144861 ↗
42. X-ray crystal analysis of thirteen common metals10.1103/PhysRev.17.571 ↗
43. Phase stability in the FeNi system: investigation by first-principles calculations and atomistic simulations10.1016/j.actamat.2005.05.001 ↗
44. Effect of the atomic size distribution on glass forming ability of amorphous metallic alloys10.1016/S0025-5408(01)00715-2 ↗
45. Atomic and ionic radii of elements 1–9610.1002/chem.201602949 ↗
46. Orbital radii of atoms and ions10.1063/1.1695904 ↗
47. Diffusion coefficients of transition metals in fcc cobalt10.1016/j.actamat.2017.04.060 ↗
48. The effect of alloying elements on the dislocation climbing velocity in Ni: a first-principles study10.1016/j.actamat.2009.08.019 ↗
49. Vacancy formation energy in CuNiCo equimolar alloy and CuNiCoFe high entropy alloy: ab initio based study10.1016/j.calphad.2019.101634 ↗
50. Exchange between sub-surface and surface oxygen vacancies on CeO2 (111): a new surface diffusion mechanism10.1039/c1cc11226k ↗
51. First-principles calculations of impurity diffusion coefficients in dilute Mg alloys using the 8-frequency model10.1016/j.actamat.2011.01.062 ↗
52. Diffusion coefficients of alloying elements in dilute Mg alloys: a comprehensive first-principles study10.1016/j.actamat.2015.10.010 ↗
53. Microstructures of brazed and solid-state diffusion bonded joints of tungsten with oxide dispersion strengthened steel10.1016/j.jnucmat.2011.04.004 ↗
54. Diffusion bonding between W and EUROFER97 using V interlayer10.1016/j.jnucmat.2012.05.049 ↗
55. A search for surface alloy formation in faceting induced by monolayer metal films: Pd/W (111) and Ni/W (111)10.1016/0039-6028(95)90032-2 ↗
56. Planar lattice disregistry theory and its application on heterogistry nuclei of metal10.1007/BF02642799 ↗
57. Influence of Fe-W intermetallic compound on fracture behavior of Steel/Tungsten HIP diffusion bonding joint: experimental investigation and first-principles calculation10.1016/j.jmapro.2020.03.054 ↗
58. First-principles calculations on Ni/W interfaces in Steel/Ni/W hot isostatic pressure diffusion bonding layer10.1016/j.apsusc.2019.01.047 ↗
59. Model spin-orbit coupling Hamiltonians for graphene systems10.1103/PhysRevB.95.165415 ↗
60. Insight into the design of defect electrocatalysts: from electronic structure to adsorption energy10.1016/j.mattod.2019.05.021 ↗
61. Effect of vacancy on adsorption/dissociation and diffusion of H2S on Fe (1 0 0) surfaces: a density functional theory study10.1016/j.apsusc.2018.09.220 ↗
62. First-principles study of lithium adsorption and diffusion on graphene with point defects10.1021/jp304861d ↗
63. First-principles investigation of the orientation influenced He dissolution and diffusion behaviors on W surfaces10.1039/C7RA03281A ↗
64. Electric-field tunable band offsets in black phosphorus and MoS2 van der Waals pn heterostructure10.1021/acs.jpclett.5b00976 ↗
65. Electric field induced two-dimensional electron gas and magnetism in LaFeO3/SrTiO3 (0 0 1) heterostructures10.1016/j.apsusc.2018.11.229 ↗
66. Surface diffusion of Fe and Cu on Fe (001) under electric field using first-principles calculations10.1017/S1431927618015738 ↗
67. Valley splitting in the transition-metal dichalcogenide monolayer via atom adsorption10.1039/C6NR05710A ↗
68. Defect analysis and engineering in ZnO10.1016/S0921-4526(01)00830-4 ↗
69. First-principles calculation of self-diffusion coefficients10.1103/PhysRevLett.100.215901 ↗
70. Lagrangian descriptors of thermalized transition states on time-varying energy surfaces10.1103/PhysRevLett.115.148301 ↗
71. Model for anomalous self-diffusion in group-IV B transition metals10.1103/PhysRevLett.35.227 ↗
72. First-principles calculations on adsorption-diffusion behavior of Boron atom with tungsten surface10.1016/j.commatsci.2020.109908 ↗
73. Theoretical studies on oxygen vacancy migration energy barrier in the orthorhombic λ phase Ta2O510.1016/j.commatsci.2019.109148 ↗
74. First-principles study of the electronic and optical properties of a new metallic MoAlB10.1038/srep39790 ↗
75. First principles computational study on hydrolysis of hazardous chemicals phosphorus trichloride and oxychloride (PCl3 and POCl3) catalyzed by molecular water clusters10.1016/j.jhazmat.2017.08.054 ↗
76. First principles study of oxygen reduction reaction mechanisms on N-doped graphene with a transition metal support10.1016/j.electacta.2014.03.076 ↗
77. Stability of Hartree-Fock states10.1103/PhysRev.127.1650 ↗