The influence of alloying on Zn liquid metal embrittlement in steels
Source abstract
Abstract
Abstract In this study we investigate Zn liquid metal embrittlement at Fe grain boundaries (GBs) by employing ab initio density functional theory (DFT) simulations. We consider three different GBs and two common alloying elements in steels (Si and Al) and evaluate how the interplay of the elements affects Zn enrichment and embrittlement of the GBs. Our simulations show that Zn has stronger tendency to enrich at both GBs and surfaces than Al and Si. By increasing the amount of Al and Si in the bulk, Zn can be reduced at both GBs and surfaces. This is quantified for a large temperature range by the newly introduced replacement potency, which shows that compared to Al, Si has a larger potency to decrease the amount of Zn at GBs and surfaces. Regarding GB embrittlement, our results demonstrate that Si a small positive, Al a small negative, and Zn a strong negative effect on GB cohesion. In combination with Zn both Al and Si are able to somewhat reduce the detrimental effect of Zn.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Advanced Welding Techniques Analysis · Hydrogen embrittlement and corrosion behaviors in metals · Corrosion Behavior and Inhibition
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (58)
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1. A.M.E. Tolf, J. Hedegard, Surface breaking cracks in resistance spot welds of dual phase steels with electrogalvanised hot dip Zn coating, (2013).10.1179/1362171812Y.0000000068 ↗
2. Advanced High Strength Steels (AHSS) for Automotive Applications − Tailored Properties by Smart Microstructural Adjustments10.1002/srin.201700210 ↗
3. C. Beal, Mechanical behaviour of a new automotive high manganese TWIP steel in the presence of liquid zinc, (2011).
4. Evaluation of Surface Crack in Resistance Spot Welds of Zn-Coated Steel
5. Liquid zinc embrittlement of twinning-induced plasticity steel10.1016/j.scriptamat.2011.12.040 ↗
6. Liquid Zn assisted embrittlement of advanced high strength steels with different microstructures10.1007/s12540-016-5579-7 ↗
7. Erratum: supercritical area and critical nugget diameter for liquid metal embrittlement of Zn-coated twinning induced plasticity steels (Scripta Materialia (2015) 109 (6-10))10.1016/j.scriptamat.2015.09.002 ↗
8. The effects of microstructure on crack initiation in liquid-metal environments10.1016/S1350-6307(97)00010-1 ↗
9. Liquid metal embrittlement during resistance spot welding of Zn-coated high-strength steels10.1080/02670836.2018.1461595 ↗
10. Liquid Metal Embrittlement of Galvanized Steels During Industrial Processing: a Review10.1007/978-981-10-8330-3_2 ↗
11. A first principles investigation of zinc induced embrittlement at grain boundaries in bcc iron10.1016/j.actamat.2015.02.018 ↗
12. Ab initio search for cohesion-enhancing impurity elements at grain boundaries in molybdenum and tungsten10.1088/0965-0393/24/8/085009 ↗
13. First-principles simulations of binding energies of alloying elements to the ferrite-austenite interface in iron10.1063/1.5020166 ↗
14. Solute effects on the Σ3 111[11-0] tilt grain boundary in BCC Fe: grain boundary segregation, stability, and embrittlement10.1016/j.commatsci.2019.109271 ↗
15. A survey of ab-initio calculations shows that segregation-induced grain boundary embrittlement is predicted by bond-breaking arguments10.1016/j.scriptamat.2015.09.041 ↗
16. First-principles study in Fe grain boundary with Al segregation: variation in electronic structures with straining
17. Impact of solute-solute interactions on grain boundary segregation and cohesion in molybdenum10.1103/PhysRevMaterials.2.093609 ↗
18. First-principles study of carbon segregation in bcc iron symmetrical tilt grain boundaries10.1016/j.actamat.2016.04.058 ↗
19. The impact of carbon and oxygen in alpha-titanium: ab initio study of solution enthalpies and grain boundary segregation10.1088/0953-8984/28/38/385001 ↗
20. Hydrogen-enhanced decohesion mechanism of the special Σ5(0 1 2)[1 0 0] grain boundary in Ni with Mo and C solutes10.1016/j.commatsci.2019.05.029 ↗
21. Chemical embrittlement of Fe grain boundaries: P and the P-Mo couple10.1080/13642819808214840 ↗
22. Bismuth-induced embrittlement of copper grain boundaries10.1038/nmat1191 ↗
23. Boron in copper: a perfect misfit in the bulk and cohesion enhancer at a grain boundary10.1103/PhysRevB.77.165413 ↗
24. Insight into gallium behavior in aluminum grain boundaries from calculation on Sigma = 11 (113) boundary10.1016/S1359-6454(00)00175-0 ↗
25. Atomic-scale analysis of liquid-gallium embrittlement of aluminum grain boundaries10.1016/j.actamat.2014.04.011 ↗
26. Embrittlement of interfaces by solute segregation10.1016/0921-5093(89)90372-9 ↗
27. Equilibrium segregation of phosphorus at grain boundaries of Fe-P, Fe-C-P, Fe-Cr-P, and Fe-Cr-C-P alloys10.1179/030634581790426877 ↗
28. Liquid metal embrittlement of silicon enriched steel for nuclear applications10.1016/j.jnucmat.2009.10.020 ↗
29. On the LME susceptibility of Si enriched steels10.1016/j.jnucmat.2012.05.017 ↗
30. Structure–properties relationship in TRIP steels containing carbide-free bainite10.1016/j.cossms.2004.10.002 ↗
31. Disorder-induced melting in nickel: implication to intergranular sulfur embrittlement10.1016/S0022-3115(02)00707-9 ↗
32. Ab initio molecule dynamics for liquid metals10.1103/PhysRevB.47.558 ↗
33. Ab initio molecular-dynamics simulation of the liq-metal-amorphous-semiconductor transistion in germanium10.1103/PhysRevB.49.14251 ↗
34. Norm-conserving and ultrasoft pseudopotentials for first-row and transition-elements10.1088/0953-8984/6/40/015 ↗
35. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set10.1016/0927-0256(96)00008-0 ↗
36. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set10.1103/PhysRevB.54.11169 ↗
37. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism10.1103/PhysRevB.41.7892 ↗
38. Projector augmented-wave method10.1103/PhysRevB.50.17953 ↗
39. From ultrasoft pseudopotentials to the projector augmented-wave method10.1103/PhysRevB.59.1758 ↗
40. Generalized gradient approximation made simple10.1103/PhysRevLett.77.3865 ↗
41. Calculation of the lattice constant of solids with semilocal functionals
42. Ab initio description of segregation and cohesion of grain boundaries in W–25 at.% Re alloys10.1016/j.actamat.2014.12.053 ↗
43. Structural and chemical embrittlement of grain boundaries by impurities: a general theory and first-principles calculations for copper10.1103/PhysRevB.74.155416 ↗
44. McLean · 1957
45. The theory of grain boundary segregation in terms of surface adsorption analogues10.1007/BF02642850 ↗
46. The spectrum of binding energies approach to grain boundary segregation10.1007/BF02642853 ↗
47. Sulfur segregation to grain boundaries in Ni3Al and Ni3(AI,Ti) alloys10.1007/BF02647165 ↗
48. Grain Boundaries : description, Structure, Grain Bound
49. On solute depletion zones along grain boundaries during segregation10.1016/j.actamat.2019.10.040 ↗
50. Kinetics of grain boundary segregation in multicomponent systems – The example of a Mo-C-B-O system10.1016/j.scriptamat.2018.03.011 ↗
51. Ab-initio search for cohesion-enhancing solute elements at grain boundaries in molybdenum and tungsten10.1016/j.ijrmhm.2016.07.003 ↗
52. Spectrum of grain boundary segregation energies in a polycrystal10.1016/j.actamat.2019.09.034 ↗
53. A machine learning approach to model solute grain boundary segregation10.1038/s41524-018-0122-7 ↗
54. Lejcek · 2010
55. Thermodynamic investigation of the galvanizing systems, I: Refinement of the thermodynamic description for the Fe-Zn system
56. Ab initio calculations of grain boundaries in bcc metals
57. The surface energy of metals10.1016/S0039-6028(98)00363-X ↗
58. Hydrogen Trapping in bcc Iro10.3390/ma13102288 ↗