First-principles study of Al/A13Ti heterogeneous nucleation interface
Source abstract
Abstract
Abstract The interfacial adhesion, stability, wetting, and bonding nature of Al(1 1 1)/Al 3 Ti(1 1 2) and Al(0 0 1)/Al 3 Ti(0 0 1) are calculated and compared by using first-principles density functional method. Three Al(1 1 1)/Al 3 Ti(1 1 2) models with different stacking sites (top-, bridge-, and center-sites), and two center-sited Al(0 0 1)/Al 3 Ti(0 0 1) models with different terminations (Al- and Al + Ti-terminations) are investigated. With the largest work of adhesion and smallest interface energy, the center-sited Al(1 1 1)/Al 3 Ti(1 1 2) is the most stable among the five models. The epitaxial stacking style is confirmed, and its adhesion work is larger than Al/Al(1 1 1). The heterogeneous nucleating mechanism of α-Al on Al 3 Ti(1 1 2) substrate can be interpreted as the perfect wetting, and stronger adhesion. Valence electron density and partial density of states (PDOS) are also analyzed. The interfacial bonding mainly comes from Al–Al metallic and Al–Ti covalent interactions.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Aluminum Alloys Composites Properties · Semiconductor materials and interfaces · Intermetallics and Advanced Alloy Properties
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (50)
Show source-provided references
1. Micro structural features and mechanical properties of Al–Al3Ti composite fabricated by in-situ powder metallurgy route10.1016/j.jallcom.2008.05.068 ↗
2. Al–Al3Ti nanocomposites produced in situ by friction stir processing10.1016/j.actamat.2006.06.054 ↗
3. Formation of a wear-induced layer with nanocrystalline structure in Al–Al3Ti functionally graded material10.1016/j.actamat.2008.05.012 ↗
4. Microstructural evolution and mechanical properties of ultrafine grained Al3Ti/Al-5.5Cu composites produced via hot pressing and subsequent friction stir processing10.1016/j.matchemphys.2012.02.068 ↗
5. In situ fabrication of Al3Ti–Al functionally graded composites by centrifugal casting10.1504/IJMPT.2010.034273 ↗
6. Microstructures and corrosion properties of casting in situ Al3Ti–Al composites10.1007/s12598-010-0014-6 ↗
7. Al–(L12)Al3Ti nanocomposites prepared by mechanical alloying: synthesis and mechanical properties10.1016/j.jallcom.2009.10.274 ↗
8. A novel Al–Ti-B alloy for grain refining Al–Si foundry alloys10.1016/j.jallcom.2009.07.064 ↗
9. Analysis of the response to thermal exposure of Al/K2TiF6 powder blends10.1016/j.jallcom.2008.12.016 ↗
10. Grain refinement of AA333 aluminium cast alloy by Al–Ti granulated flux10.1016/j.matdes.2010.02.007 ↗
11. Fabrication of in situ AlN–TiN/Al inoculant and its refining efficiency and reinforcing effect on pure aluminum10.1016/j.jallcom.2012.08.082 ↗
12. Heterogeneous nucleation of solid Al from the melt by TiB2 and Al3Ti: Anab initio molecular dynamics study10.1103/PhysRevB.82.184203 ↗
13. Heterogeneous nucleation of solid Al from the melt by Al3Ti: molecular dynamics simulations10.1103/PhysRevB.82.144203 ↗
14. Universal variational functionals of electron densities, first-order density matrices, and natural spin–orbitals and solution of the v-representability problem10.1073/pnas.76.12.6062 ↗
15. Inhomogeneous electron gas
16. Theoretical studies of solid–solid interfaces10.1016/j.cossms.2006.06.001 ↗
17. First-principles study of the Al(001)/Al3Ti(001) interfacial properties10.1016/j.commatsci.2012.05.013 ↗
18. First-principles simulation: ideas, illustrations and the CASTEP code
19. First principles methods using CASTEP10.1524/zkri.220.5.567.65075 ↗
20. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism10.1103/PhysRevB.41.7892 ↗
21. Car-Parrinello molecular dynamics with vanderbilt ultrasoft pseudopotentials10.1103/PhysRevB.47.10142 ↗
22. Theoretical investigations on phase stability, elastic constants and electronic structures of D022- and L12-Al3Ti under high pressure10.1016/j.jallcom.2012.12.135 ↗
23. Generalized gradient approximation made simple10.1103/PhysRevLett.77.3865 ↗
24. Special points for Brillouin-zone integrations10.1103/PhysRevB.13.5188 ↗
25. Villars · 1997
26. Preparation and structure of Al3Ti10.3891/acta.chem.scand.40a-0157 ↗
27. Low-temperature elastic moduli of aluminum10.1063/1.1713309 ↗
28. Single-Crystal Elastic Moduli and the hcp→bcc Transformation in Ti, Zr, and Hf10.1103/PhysRev.135.A482 ↗
29. Elastic constants of TiAl3 and ZrAl3 single crystals10.1007/BF00549190 ↗
30. Calorimetric study of the aluminium–titanium system10.1016/S0925-8388(02)00975-1 ↗
31. Nonconvergence of surface energies obtained from thin-film calculations10.1103/PhysRevB.49.16798 ↗
32. Extracting convergent surface energies from slab calculations
33. Surface free energies of solid metals: estimation from liquid surface tension measurements10.1016/0039-6028(77)90442-3 ↗
34. Adiabatic potential-energy surfaces for oxygen on Al(111)10.1103/PhysRevB.65.075416 ↗
35. Adhesion, atomic structure, and bonding at the Al(111)/α-Al2O3(0001) interface: a first principles study10.1103/PhysRevB.65.085415 ↗
36. First-principles calculations on Al/AlB2 interfaces10.1016/j.apsusc.2011.04.038 ↗
37. Wetting of ceramics by liquid aluminum10.1111/j.1151-2916.1970.tb12138.x ↗
38. Adhesion of metal–carbide/nitride interfaces: Al/TiC and Al/TiN
39. Ab initio investigation of Al/Mo2B interfacial adhesion10.1016/j.commatsci.2010.10.025 ↗
40. Adhesion, stability, and bonding at metal/metal-carbide interfaces: Al/WC10.1016/S0039-6028(01)01811-8 ↗
41. First-principles study of polar Al/TiN(111) interfaces10.1016/j.actamat.2004.04.022 ↗
42. First-principles study of TiB2(0001) surfaces
43. Universal binding energy curves for metals and bimetallic interfaces10.1103/PhysRevLett.47.675 ↗
44. NiAl(110)/Cr(110) interface: a density functional theory study10.1103/PhysRevB.73.205421 ↗
45. The theory of metal–ceramic interfaces
46. Theoretical calculations on the adhesion, stability, electronic structure, and bonding of Fe/WC interface10.1016/j.apsusc.2011.01.072 ↗
47. First-principles determination of the α–α′ interfacial energy in Fe–Cr alloys10.1103/PhysRevB.82.195103 ↗
48. The austenite/ɛ martensite interface: a first-principles investigation of the fcc Fe(111)/hcp Fe(0001) system10.1016/j.apsusc.2012.06.059 ↗
49. First-principles calculations on the stability of Al/TiB2 interface10.1063/1.2358951 ↗
50. First principles study of α2-Ti3Al(0001) surface and γ-TiAl(111)/α2-Ti3Al(0001) interfaces10.1016/j.apsusc.2013.03.065 ↗