Ti-adsorption induced strain release in promoting α-Al nucleation at TiB2 - Al interfaces
Source abstract
Abstract
An ab-initio study of (0001) TiB2/Al-Ti interface reveals the effect of Ti-adsorption on enhancement of α-Al nucleation. Ti-adsorbed TiB2/Al atomistic interfacial models were established to simulate Ti-terminated TiB2/Al and B-terminated TiB2/Al interfaces. It is found that formation of Al3Ti intermediate layer initiates dislocations at the interfaces. Such an effect promotes the release of interfacial strain and free-growth of α-Al, thus enhancing the nucleation potency. Ti-adsorption plays a critical role in promoting strain release at the (0001) TiB2/Al-Ti interface, which also ensures the lattice-mismatch superiority of Al3Ti structure. It is proposed that the effect of solute-adsorption on the interfacial strain-release and lattice-mismatch shall be both considered when designing the substrate-solute pairs to enhance nucleation potency.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Aluminum Alloys Composites Properties · Aluminum Alloy Microstructure Properties · Microstructure and mechanical properties
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (60)
Show source-provided references
1. An ab initio study on the electronic structures of the solid/liquid interface between TiB2 (0001) surface and Al melts10.1016/j.jallcom.2014.07.053 ↗
2. Interfacial energy between Al melt and TiB2 particles and efficiency of TiB2 particles to nucleate α-Al10.1016/j.scriptamat.2018.09.042 ↗
3. Stability of the Al/TiB2 interface and doping effects of Mg/Si10.1016/j.apsusc.2017.06.227 ↗
4. Atomic study on the ordered structure in Al melts induced by liquid/substrate interface with Ti solute10.1063/1.4907171 ↗
5. Grain refining mechanism in the Al/Al–Ti–B system10.1016/j.actamat.2014.10.055 ↗
6. An ab initio molecular dynamics study: Liquid-Al/solid-TiB2 interfacial structure during heterogeneous nucleation10.1088/0022-3727/45/45/455307 ↗
7. Heterogeneous nucleation of solid Al from the melt by TiB2 and Al3Ti: An ab initio molecular dynamics study10.1103/PhysRevB.82.184203 ↗
8. First-principles calculations on the stability of Al∕TiB2 interface10.1063/1.2358951 ↗
9. Modelling of inoculation of metallic melts: Application to grain refinement of aluminium by Al–Ti–B10.1016/S1359-6454(00)00094-X ↗
10. Grain refinement of aluminium and its alloys by heterogeneous nucleation and alloying10.1179/095066001225001049 ↗
11. Athermal heterogeneous nucleation of solidification10.1016/j.actamat.2005.02.028 ↗
12. Overview: Application of heterogeneous nucleation in grain-refining of metals10.1063/1.4968846 ↗
13. Crystal nucleation in metallic alloys using x-ray radiography and machine learning10.1126/sciadv.aar4004 ↗
14. Recent advances in grain refinement of light metals and alloys10.1016/j.cossms.2015.10.001 ↗
15. The effect of carbide and nitride additions on the heterogeneous nucleation behavior of liquid iron
16. Crystallographic study of grain refinement in aluminum alloys using the edge-to-edge matching model10.1016/j.actamat.2004.11.037 ↗
17. The role of lattice misfit on heterogeneous nucleation of pure aluminum10.1007/s11661-016-3691-4 ↗
18. Harnessing heterogeneous nucleation to control tin orientations in electronic interconnections10.1038/s41467-017-01727-6 ↗
19. 3D printing of high-strength aluminium alloys10.1038/nature23894 ↗
20. Interfacial tuning for the nucleation of liquid AlCu alloy10.1016/j.actamat.2017.07.058 ↗
21. Insight into Si poisoning on grain refinement of Al-Si/Al-5Ti-B system10.1016/j.actamat.2020.01.039 ↗
22. Which wets TiB2 inoculant particles: Al or Al3Ti?10.1016/j.jallcom.2015.12.203 ↗
23. Quantitative analysis of layering and in-plane structural ordering at an alumina–aluminum solid–liquid interface10.1016/j.actamat.2011.03.061 ↗
24. Atomistics of pre-nucleation layering of liquid metals at the interface with poor nucleants10.1038/s42004-018-0104-1 ↗
25. Unveiling the influence of interfacial bonding and dynamics on solid/liquid interfacial structures: An ab initio molecular dynamics study of (0001) sapphire-liquid Al interfaces10.1103/PhysRevMaterials.4.023401 ↗
26. An epitaxial model for heterogeneous nucleation on potent substrates10.1007/s11661-012-1495-8 ↗
27. Cu segregation on the interface between Al 2 O 3 substrate and Al-1.4 Cu alloy10.1016/j.matchar.2017.05.012 ↗
28. Mechanism for Zr poisoning of Al-Ti-B based grain refiners10.1016/j.actamat.2018.10.056 ↗
29. Theoretical prediction of impurity effects on the internally oxidized metal/oxide interface: The case study of S on Cu/Al2O310.1039/c2cp41079f ↗
30. Computational design of metal oxides to enhance the wetting and adhesion of silver-based brazes on yttria-stabilized-zirconia10.1016/j.actamat.2018.04.024 ↗
31. Segregation and mechanical properties of Si, Fe and Ti on the Al/Al2.5X0.5Zr (X= Cu, Zn, Ag) coherent interfaces: First-principles calculations10.1016/j.commatsci.2017.09.042 ↗
32. Segregation of Mg, Cu and their effects on the strength of Al Σ5 (210)[001] symmetrical tilt grain boundary10.1016/j.actamat.2017.12.023 ↗
33. Revealing the factors influencing grain boundary segregation of P, As in Si: Insights from first-principles10.1016/j.actamat.2019.02.014 ↗
34. Spectrum of grain boundary segregation energies in a polycrystal10.1016/j.actamat.2019.09.034 ↗
35. Interfacial segregation and fracture in Mg-based binary alloys: Experimental and first-principles perspective10.1016/j.actamat.2018.03.061 ↗
36. Intrinsic ductility of Mg-based binary alloys: A first-principles study10.1016/j.scriptamat.2014.06.035 ↗
37. Impurity effect of Mg on the generalized planar fault energy of Al10.1007/s10853-016-9834-6 ↗
38. Effect of substrate chemistry on prenucleation10.1007/s11661-018-4882-y ↗
39. Lithiophilicity chemistry of heteroatom-doped carbon to guide uniform lithium nucleation in lithium metal anodes10.1126/sciadv.aau7728 ↗
40. Al-Ti-C master alloy with nano-sized TiC particles dispersed in the matrix prepared by using carbon nanotubes as C source10.1016/j.jallcom.2018.03.175 ↗
41. Development of Al–Ti–C grain refiners and study of their grain refining efficiency on Al and Al–7Si alloy10.1016/j.jallcom.2004.12.039 ↗
42. Heterogeneous nucleation of pure Al on MgO single crystal substrate accompanied by a MgAl2O4 buffer layer10.1016/j.jallcom.2018.04.263 ↗
43. A novel fading-resistant Al–3Ti–3B grain refiner for Al–Si alloys10.1016/j.jallcom.2011.09.009 ↗
44. Different elements-induced destabilisation of TiC and its application on the grain refinement of Mg–Al alloys10.1016/j.jallcom.2009.06.091 ↗
45. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set10.1103/PhysRevB.54.11169 ↗
46. Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium10.1103/PhysRevB.49.14251 ↗
47. From ultrasoft pseudopotentials to the projector augmented-wave method10.1103/PhysRevB.59.1758 ↗
48. Generalized gradient approximation made simple10.1103/PhysRevLett.77.3865 ↗
49. Projector augmented-wave method10.1103/PhysRevB.50.17953 ↗
50. Ordered liquid aluminum at the interface with sapphire10.1126/science.1118611 ↗
51. Direct quantification of ordering at a solid-liquid interface using aberration corrected transmission electron microscopy10.1103/PhysRevLett.110.086106 ↗
52. Nanoscale capillary freezing of ionic liquids confined between metallic interfaces and the role of electronic screening10.1038/nmat4880 ↗
53. Atomically abrupt liquid-oxide interface stabilized by self-regulated interfacial defects: The case of Al/Al2O3 interfaces10.1103/PhysRevLett.108.226105 ↗
54. Segregation-induced ordered superstructures at general grain boundaries in a nickel-bismuth alloy10.1126/science.aam8256 ↗
55. D. McLean, Grain boundaries in metals, Oxford U.P., London, 1957, 10.1038/181976b0.
56. An analytical model for solute segregation at liquid metal/solid substrate interface10.1007/s11661-014-2525-5 ↗
57. Phenomenological theory of first-order prefreezing10.1021/acs.jpclett.9b00608 ↗
58. Solid-liquid interfacial premelting10.1103/PhysRevLett.110.096102 ↗
59. Influence of α-Al2O3 (0001) surface reconstruction on wettability of Al/Al2O3 interface: A first-principle study10.1016/j.commatsci.2013.12.059 ↗
60. Adhesion, atomic structure, and bonding at the Al (111)/α−Al2O3 (0001) interface: A first principles study10.1103/PhysRevB.65.085415 ↗