Mechanical properties of Bʹ precipitates and fracture behavior of Bʹ/Al interface in Al-Mg-Si alloys: A first-principle calculation study
Source abstract
Abstract
Abstract Bʹ is a metastable precipitate in the over-aged Al-Mg-Si alloys, which often coexist with other precipitates such as U1, U2 and βʹ precipitates. In this paper, the properties and tensile behavior of Bʹ precipitate and Bʹ ( 10 1 ¯ 0 )/ Al ( 5 ¯ 10 ) interface were studied by the first-principles calculations. First, the cohesive energy, enthalpy of formation, and elastic constant and mechanical properties of Bʹ precipitate were calculated. Then the Bʹ ( 10 1 ¯ 0 )/ Al ( 5 ¯ 10 ) interface models were constructed and their stability was investigated. Finally, the fracture behavior of the B/Al interface was studied by the first principles computational tensile tests. The result shows that due to its brittleness, cracks may be preferentially generated in the Bʹ precipitate. The most stable interface structure is T1-Al, which was obtained by comparing their adhesion works and the interfacial energies. The Si-Al bond plays a key role in interfacial bind strength and toughness. The study of the fracture behavior of the Bʹ ( 10 1 ¯ 0 )/ Al ( 5 ¯ 10 ) interface shows that cracks are prone to appear in the Bʹ precipitates near the interface, and the destruction of the Al-Mg bond is the source of the cracks.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Aluminum Alloy Microstructure Properties · Aluminum Alloys Composites Properties · Microstructure and mechanical properties
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (36)
Show source-provided references
1. Formation of a modified β′ phase in aluminum alloy 606110.1016/0036-9748(84)90362-4 ↗
2. First-principles study of crystal structure and stability of Al–Mg–Si–(Cu) precipitates10.1016/j.actamat.2004.05.037 ↗
3. Phase stability and structural relations of nanometer-sized, matrix-embedded precipitate phases in Al–Mg–Si alloys in the late stages of evolution10.1016/j.actamat.2006.02.034 ↗
4. First-principles calculations of β ″-Mg5Si6/α-Al interfaces10.1016/j.actamat.2007.06.045 ↗
5. First-principles study on the elastic properties of B′ and Q phase in Al–Mg–Si (–Cu) alloys10.1088/0031-8949/87/01/015601 ↗
6. The morphology and orientation relationship variations of Q′ phase in Al–Mg–Si–Cu alloy10.1016/j.matchar.2016.06.005 ↗
7. Atomic scale investigation of the crystal structure and interfaces of the B′ precipitate in Al-Mg-Si alloys10.1016/j.actamat.2019.11.059 ↗
8. Crystal structure and stability of complex precipitate phases in Al–Cu–Mg–(Si) and Al–Zn–Mg alloys10.1016/S1359-6454(01)00229-4 ↗
9. First-principles calculation of interface binding strength and fracture performance of β’/Al interface in Al–Mg–Si–Cu alloy10.1016/j.jallcom.2020.154515 ↗
10. Connecting atomistic and experimental estimates of ideal strength10.1103/PhysRevB.65.134111 ↗
11. Phonon instabilities and the ideal strength of aluminum10.1103/PhysRevLett.91.135501 ↗
12. Ab-initio study of atomic structure and mechanical behaviour of Al/Fe intermetallic interfaces10.1016/j.commatsci.2019.109481 ↗
13. Precipitate/vanadium interface and its strengthening on the vanadium alloys: A first-principles study10.1016/j.jnucmat.2019.151821 ↗
14. Revealing the novel fracture mechanism of the interfaces of TiB2/Fe composite from a first principles investigation10.1016/j.actamat.2018.06.040 ↗
15. Interface defects, reference spaces and the Frank-Bilby equation10.1016/j.pmatsci.2012.10.002 ↗
16. Atomic structure, stability and electronic properties of S (Al2CuMg)/Al interface: a first-principles study10.1016/j.intermet.2017.10.014 ↗
17. First-principles calculations on the electronic structure and cohesive properties of titanium stannides10.1016/j.intermet.2009.03.004 ↗
18. Crystal structure of Mg3Pd from first-principles calculations10.1016/S1003-6326(08)60073-4 ↗
19. First-principle investigation of hydrogen solubility and diffusivity in transition metal-doped vanadium membranes and their mechanical properties10.1016/j.jallcom.2019.07.063 ↗
20. First principles study on mechanical properties, thermal properties and hydrogen behavior of transition metal-doped V-Cr-M ternary alloys10.1016/j.mtcomm.2021.102631 ↗
21. On the formation and stability of precipitate phases in a near lamellar γ-TiAl based alloy during creep10.1016/j.intermet.2018.04.017 ↗
22. Necessary and sufficient elastic stability conditions in various crystal systems10.1103/PhysRevB.90.224104 ↗
23. Crystal structures and elastic properties of superhard Ir N 2 and Ir N 3 from first principles10.1103/PhysRevB.76.054115 ↗
24. First-principles study on the mechanical, thermal properties and hydrogen behavior of ternary V-Ni-M alloys10.1016/j.jmst.2020.08.010 ↗
25. The elastic behaviour of a crystalline aggregate, Proceedings of the Physical Society
26. Structural evolution, mechanical properties, and electronic structure of Al–Mg–Si compounds from first principles10.1007/s10853-015-9209-4 ↗
27. First principles calculation of interfacial stability, energy and electronic properties of SiC/ZrB2 interface10.1016/j.jpcs.2017.04.006 ↗
28. Energy investigation of effects of O on mechanical properties of NiAl intermetallics10.1088/0953-8984/23/2/025501 ↗
29. First-principles study of stability and properties on β-SiC/TiC (111) interface10.1063/1.4827837 ↗
30. First-principles calculation on the adhesion strength, fracture mechanism, interfacial bonding of the NiTi (111)//α-Al2O3 (0001) interfaces
31. Universal binding-energy relation in chemisorption10.1103/PhysRevB.25.1419 ↗
32. Adhesive transfer at copper/diamond interface and adhesion reduction mechanism with fluorine passivation: a first-principles study10.1016/j.carbon.2017.11.027 ↗
33. First-principles calculations on interface stability and migration of H and He in W-ZrC interfaces10.1016/j.apsusc.2019.143995 ↗
34. Revealing the adhesion, stability and electronic structure of ZrC (111)/SiC (111) interface: A first-principles study10.1016/j.vacuum.2020.109591 ↗
35. Study of the theoretical tensile strength of Fe by a first-principles computational tensile test10.1088/1674-1056/18/5/033 ↗
36. Ab initio tensile tests of Al bulk crystals and grain boundaries: Universality of mechanical behavior10.1103/PhysRevB.81.184108 ↗