DataVXJournal of Materials SciencePaper
journal article·2024-07

Investigation of Al/CeO2 interfacial relationships for epitaxial growth of Al on CeO2 substrates: first-principles calculation

Ying Ling, Xiuliang Zou, Zijian Chen, Hong Yan

Journal of Materials Science· Volume 59· Issue 26
Publisher page
Bibliographic record

Abstract

No abstract is available for this record. The assistant can identify its topic from the title, but cannot infer the study’s results.

Source: Not provided · Quality: missing

Research context

OpenAlex topics: Catalytic Processes in Materials Science · ZnO doping and properties · Semiconductor materials and devices

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

References (59)

Show source-provided references
1. Verma PK, Singh A (2024) Mechanical and dry sliding tribological characteristics of aluminium matrix composite reinforced with high entropy alloy particles. Tribol Int 191:109055. https://doi.org/10.1016/j.triboint.2023.10905510.1016/j.triboint.2023.109055 ↗
2. Bhanuprakash L, Thejasree P, John F et al (2023) Study on mechanical and micro-structural properties of aluminium matrix composite reinforced with graphite and granite fillers. Mater Today Proc. https://doi.org/10.1016/j.matpr.2023.06.24310.1016/j.matpr.2023.06.243 ↗
3. Weng Z, Pan R, Liu B et al (2023) Subsurface deformation and wear behavior of 15% SiCp/2009Al aluminum matrix composite under cryogenic sliding. Ceram Int 49(11):17135–17147. https://doi.org/10.1016/j.ceramint.2023.02.07610.1016/j.ceramint.2023.02.076 ↗
4. Yu H, He Z, Li J et al (2023) Finite element modeling on micro-machining of graphene-reinforced aluminum matrix composites. Int J Adv Manuf Technol 124:97–110. https://doi.org/10.1007/s00170-022-10476-w10.1007/s00170-022-10476-w ↗
5. Gao M, Gao P, Wang Y et al (2021) Study on metallurgically prepared copper-coated carbon fibers reinforced aluminum matrix composites. Met Mater Int 27:5425–5435. https://doi.org/10.1007/s12540-020-00897-110.1007/s12540-020-00897-1 ↗
6. Guo Y, Li W, Liu X et al (2022) Effect of short-carbon fiber and nano-carbon fiber as reinforcement on microstructure and properties of hot-rolled aluminum matrix composites. J Mater Sci 57:20197–20209. https://doi.org/10.1007/s10853-022-07909-y10.1007/s10853-022-07909-y ↗
7. Şenel MC, Üstun M (2023) Effect of silicon dioxide-graphene content on the microstructure, sliding wear behavior, and compressive strength of aluminum hybrid composites. J Mater Eng Perform 32:1248–1260. https://doi.org/10.1007/s11665-022-07194-510.1007/s11665-022-07194-5 ↗
8. Ramadoss N, Pazhanivel K, Ganesh Kumar S et al (2020) Effect of B4C and SiC nanoparticle reinforcement on the wear behavior and surface structure of aluminum (Al6063-T6) matrix composite. SN Appl Sci 2:903. https://doi.org/10.1007/s42452-020-2712-510.1007/s42452-020-2712-5 ↗
9. Kumar NMS, Shashank TN, Dheeraj NU et al (2023) Coatings on reinforcements in Aluminum metal matrix momposites. Inter Metalcast 17:1049–1064. https://doi.org/10.1007/s40962-022-00831-810.1007/s40962-022-00831-8 ↗
10. Aboulkhair NT, Simonelli M, Parry L et al (2019) 3D printing of aluminium alloys: additive manufacturing of aluminium alloys using selective laser melting. Prog Mater Sci 106:100578. https://doi.org/10.1016/j.pmatsci.2019.10057810.1016/j.pmatsci.2019.100578 ↗
11. Chu D, Ma Y, Li P et al (2021) Microstructure and damping behavior of continuous W-Core-SiC fiber-reinforced aluminum matrix composites. Appl Compos Mater 28:1631–1651. https://doi.org/10.1007/s10443-021-09920-z10.1007/s10443-021-09920-z ↗
12. Tang P, Zhou Y, Lai J et al (2023) Preparation, microstructure and mechanical mroperties of in-situ TiC/Al–Si–Fe aluminum matrix composites. Trans Indian Inst Met 76:1893–1903. https://doi.org/10.1007/s12666-023-02885-610.1007/s12666-023-02885-6 ↗
13. Caizhi S, Hui L, Feng W et al (2023) Study on the microstructure and mechanical mroperties of ZrB2/AA6111 marticle-reinforced aluminum matrix composites by friction stir processing and heat treatment. Inter Metalcast 18:457–469. https://doi.org/10.1007/s40962-023-01029-210.1007/s40962-023-01029-2 ↗
14. Meng J, Huang J, Xu X (2023) Thermophysical properties of Cu-coated carbon fibers reinforced aluminum matrix composites by stir casting. Carbon Lett 33:2053–2061. https://doi.org/10.1007/s42823-023-00555-710.1007/s42823-023-00555-7 ↗
15. Srinu D, Palguna Y, Muralikrishna GM et al (2023) (2023) Aluminium matrix composites: B2 aluminide strengthening. Trans Indian Inst Met 76:3357–3363. https://doi.org/10.1007/s12666-023-03010-310.1007/s12666-023-03010-3 ↗
16. Gopikrishnan C, Ravichandran M (2023) Investigations on mechanical and wear properties of molybdenum trioxide-reinforced aluminum alloy (AA7075) matrix composites produced via stir casting process. Arab J Sci Eng 48:3021–3040. https://doi.org/10.1007/s13369-022-07059-y10.1007/s13369-022-07059-y ↗
17. Polayya C, Rao CSP, Veeresh Kumar GB et al (2023) Synthesis and mechanical properties of graphene nanoparticles reinforced with aluminium alloy matrix composites. Nanotechnol Environ Eng 8:469–480. https://doi.org/10.1007/s41204-022-00305-610.1007/s41204-022-00305-6 ↗
18. Adesina OS, Akinwande AA, Adediran AA et al (2023) Morphological evolution and strength performance of green-aluminium-7075 hybrid composites modeled by response surface analysis. Multiscale Multidiscip Model Exp Des. https://doi.org/10.1007/s41939-023-00162-z10.1007/s41939-023-00162-z ↗
19. Aydin F, Durgut R, Mustu M et al (2023) Prediction of wear performance of ZK60 / CeO2 composites using machine learning models. Tribol Int 177:107945. https://doi.org/10.1016/j.triboint.2022.10794510.1016/j.triboint.2022.107945 ↗
20. Shen Y, Sahoo PK, Pan Y (2017) A study of nanocomposite coatings on the surface of ship exhaust pipe. Surf Rev Lett 24(08): 1–12. https://doi.org/10.1142/S0218625X1750112810.1142/S0218625X17501128 ↗
21. Amra M, Ranjbar K, Hosseini SA (2018) Microstructure and wear performance of Al5083/CeO2/SiC mono and hybrid surface composites fabricated by friction stir processing. Trans Nonferrous Met Soc China 28:866–878. https://doi.org/10.1016/S1003-6326(18)64720-X10.1016/S1003-6326(18)64720-X ↗
22. Karthik A, Srinivasan SA, Karunanithi R et al (2021) Influence of CeO2 reinforcement on microstructure, mechanical and wear behaviour of AA2219 squeeze cast composites. J Mater Res Technol 14:797–807. https://doi.org/10.1016/j.jmrt.2021.06.05610.1016/j.jmrt.2021.06.056 ↗
23. Akçamlı N, Şenyurt B (2021) Fabrication and characterization of in-situ Al3Ni intermetallic and CeO2 particulate-reinforced aluminum matrix composites. Ceram Int 47(15):21197–21206. https://doi.org/10.1016/j.ceramint.2021.04.12210.1016/j.ceramint.2021.04.122 ↗
24. Li X, Xin L (2022) Influence of CeO2 nanoparticles on structure and properties of anodic oxide film on 2024 aluminum alloy. Int J Electrochem Sci 17(5):220521. https://doi.org/10.20964/2022.05.0710.20964/2022.05.07 ↗
25. Wang J, Yang J, Wang C et al (2015) First-principles calculation on LaAlO3 as the heterogeneous nucleus of TiC. Comput Mater Sci 101:108–114. https://doi.org/10.1016/j.commatsci.2015.01.02410.1016/j.commatsci.2015.01.024 ↗
26. Lu J, Guan K, Rao P et al (2021) First-principles calculation of interfacial stability, energy, electronic properties, ideal tensile strength and fracture toughness of SiC/BN interface. Appl Phys A 127:125. https://doi.org/10.1007/s00339-021-04289-z10.1007/s00339-021-04289-z ↗
27. Hu W, An J, Si F et al (2021) First-principles study of electronic properties of SnO2/CsPbI2Br interface. J Electron Mater 50:2129–2136. https://doi.org/10.1007/s11664-021-08743-910.1007/s11664-021-08743-9 ↗
28. Zhang X, Ji Y, Chen LQ et al (2023) First-principles calculation of γ-Al2O3/Al interfaces. Acta Mater 252:118786. https://doi.org/10.1016/j.actamat.2023.11878610.1016/j.actamat.2023.118786 ↗
29. Sun Y, Bao L, Kong Z et al (2022) Adhesion strength, stability and electronic properties of α-Mg/Mg2Pb interface from first-principles calculation. J Mater Res 37:1859–1867. https://doi.org/10.1557/s43578-022-00593-310.1557/s43578-022-00593-3 ↗
30. Cao Y, Wang P, Xu Y et al (2023) First-principles calculation to investigate adhesion strength, stability and electronic properties of Al(111)/TiAl3(112) interface. Indian J Phys 97:1679–1685. https://doi.org/10.1007/s12648-022-02538-210.1007/s12648-022-02538-2 ↗
31. Zhang X, Yue Y, Xu D et al (2023) Effect of rare-earth elements on the interface of WC/α-Fe cemented carbide: a first-principles calculation. Comput Mater Sci 230:112483. https://doi.org/10.1016/j.commatsci.2023.11248310.1016/j.commatsci.2023.112483 ↗
32. Li Z, Wang J, Shi Z et al (2021) Refinement mechanism of (Ti, Nb)(C, N) carbonitride in hypereutectic Fe-Cr-C-Ti-Nb-N coating by CeO2: a first principles study. Mater Today Commun 27:102315. https://doi.org/10.1016/j.mtcomm.2021.10231510.1016/j.mtcomm.2021.102315 ↗
33. Clark SJ, Segall MD, Pickard CJ et al (2005) First principles methods using CASTEP. Z Kristallogr 220:567–570. https://doi.org/10.1524/zkri.220.5.567.6507510.1524/zkri.220.5.567.65075 ↗
34. Oliver GL, Perdew JP (1979) Spin-density gradient expansion for the kinetic energy. Phys Rev A 20:397–403. https://doi.org/10.1103/PhysRevA.20.39710.1103/PhysRevA.20.397 ↗
35. Zhang Y, Xiao Y, Li L et al (2020) Formaldehyde oxidation on Co-doped reduced CeO2(111): first-principles calculation. Surf Sci 701:121693. https://doi.org/10.1016/j.susc.2020.12169310.1016/j.susc.2020.121693 ↗
36. Kohn W, Sham LJ (1965) Self-consistent equations including exchange and correlation effects. Phys Rev 140:1133–1137. https://doi.org/10.1103/PhysRev.140.A113310.1103/PhysRev.140.A1133 ↗
37. Zhuo ZM, Mao HK, Xu H et al (2018) Density functional theory study of Al/NbB2 heterogeneous nucleation interface. Appl Surf Sci 456:37–42. https://doi.org/10.1016/j.apsusc.2018.06.07610.1016/j.apsusc.2018.06.076 ↗
38. Gschneidner KA, Calderwood FW (1989) The Al-Pr system (Aluminum-Praseodymium). Bull Alloy Phase Diagrams 10:31–33. https://doi.org/10.1007/BF0288216910.1007/BF02882169 ↗
39. Liu H, Xing XL, Rao LX et al (2019) Interface relation between CeO2/TiC in hypereutectic Fe-Cr-C-Ti-CeO2 hardfacing alloy. Mater Chem Phys 222:181–192. https://doi.org/10.1016/j.matchemphys.2018.10.00110.1016/j.matchemphys.2018.10.001 ↗
40. Dai SH, Zhou W, Liu YY et al (2018) Electronic, magnetic and optical properties of C- and N-doped CeO2 bulk and (111) surface from first-principles. J Phys Chem Solids 116:187–193. https://doi.org/10.1016/j.jpcs.2018.01.03610.1016/j.jpcs.2018.01.036 ↗
41. Yang YX, Zhu SL, Zhang ZF et al (2022) First-principles calculation of phase transition, elasticity, phonon spectra, and thermodynamic properties for CeO2 polymorphs. J Solid State Chem 307:122761. https://doi.org/10.1016/j.jssc.2021.12276110.1016/j.jssc.2021.122761 ↗
42. Ullah M, Rana AM, Mehtab U et al (2021) Study of structural, electronic and optical properties of co-doped CeO2 using the density functional theory (DFT) method. Mater Sci Semicond Process 130:105800. https://doi.org/10.1016/j.mssp.2021.10580010.1016/j.mssp.2021.105800 ↗
43. Özer T (2023) Investigation of pressure dependence of anisotropy and elastic modulus of SbSI compound in ferroelectric phase by Ab initio method. Mater Sci Eng B 297:116787. https://doi.org/10.1016/j.mseb.2023.11678710.1016/j.mseb.2023.116787 ↗
44. Li M, Jia H, Li X et al (2016) Mechanical, lattice dynamical and electronic properties of CeO2 at high pressure: first-principles studies. Solid State Commun 226:8–12. https://doi.org/10.1016/j.ssc.2015.09.01010.1016/j.ssc.2015.09.010 ↗
45. Chen S, Wang Q, Liu X et al (2020) First-principles studies of intrinsic stacking fault energies and elastic properties of Al-substrated alloys. Mater Today Commun 24:101085. https://doi.org/10.1016/j.mtcomm.2020.10108510.1016/j.mtcomm.2020.101085 ↗
46. Bendjedid A, Baltache H, Ouahrani T et al (2016) Structural, electronic, bonding and thermo-elastic properties of orthorhombic and cubic CeO2 compound. Chin J Phys 54:1–11. https://doi.org/10.1016/j.cjph.2016.02.00110.1016/j.cjph.2016.02.001 ↗
47. Liao M, Liu Y, Ccui P (2020) Modeling of alloying effect on elastic properties in bcc Nb-Ti-V-Zr solid solution: from unary to quaternary. Comput Mater Sci 172:109289. https://doi.org/10.1016/j.commatsci.2019.10928910.1016/j.commatsci.2019.109289 ↗
48. Bramfitt BL (1970) The effect of carbide and nitride additions on the heterogeneous nucleation behavior of liquid iron. Metall Mater Trans B 1:987–1995. https://doi.org/10.1007/BF0303783810.1007/BF03037838 ↗
49. Yang T, Wei M, Ding Z et al (2020) Ab initio calculations on the Mg/TiN heterogeneous nucleation interface. J Phys Chem Solids 143:109479. https://doi.org/10.1016/j.jpcs.2020.10947910.1016/j.jpcs.2020.109479 ↗
50. Zhao ZY, Zhao WJ, Bai PK et al (2019) The interfacial structure of Al/Al4C3 in graphene/Al composites prepared by selective laser melting: first-principles and experimental. Mater Lett 255:126559. https://doi.org/10.1016/j.matlet.2019.12655910.1016/j.matlet.2019.126559 ↗
51. Jiao X, Fu W, Shi Z et al (2020) First principles investigation on interface properties and formation mechanism of γ-Fe/CeO2 heterogeneous nucleation interface. J Alloys Compd 831:154867. https://doi.org/10.1016/j.jallcom.2020.15486710.1016/j.jallcom.2020.154867 ↗
52. Song W, He Q, Rao L et al (2022) Heterogeneous nucleation interface between LaAlO3 and niobium carbide: first-principles calculation. Appl Surf Sci 606:154731. https://doi.org/10.1016/j.apsusc.2022.15473110.1016/j.apsusc.2022.154731 ↗
53. Skorodumova NV, Baudin M, Hermansson K (2004) Surface properties of CeO2 from first principles. Phys Rev B 69(7):075401. https://doi.org/10.1103/PhysRevB.69.07540110.1103/PhysRevB.69.075401 ↗
54. Wang J, Zhang K, Ying G et al (2023) Effects of RE (RE = Sc, Y and Nd) concentration on galvanic corrosion of Mg-Al alloy: a theoretical insight from work function and surface energy. J Mater Res Technol 24:6958–6967. https://doi.org/10.1016/j.jmrt.2023.04.20810.1016/j.jmrt.2023.04.208 ↗
55. Liu Z, Gao W, Liu L et al (2023) Work function mediated interface charge kinetics for boosting photocatalytic water sterilization. J Hazard Mater 442:130036. https://doi.org/10.1016/j.jhazmat.2022.13003610.1016/j.jhazmat.2022.130036 ↗
56. Yang H, Guan P (2023) Thickness-dependent oxygen chemisorption behaviors on (111) surfaces of two-dimensional FCC metals Al and Cu: first-principles study. Comput Mater Sci 219:112022. https://doi.org/10.1016/j.commatsci.2023.11202210.1016/j.commatsci.2023.112022 ↗
57. Yang C, Yang J, Liu S et al (2023) Constructing C-O bridged CeO2/g-C3N4 S-scheme heterojunction for methyl orange photodegradation: experimental and theoretical calculation. J Environ Manag 335:117608. https://doi.org/10.1016/j.jenvman.2023.11760810.1016/j.jenvman.2023.117608 ↗
58. Song W, He Q, Zhuo Y et al (2023) First principles analysis on the nucleation interface of La2O3(11̅0)/NbC(11̅0). Mater Today Commun 35:105957. https://doi.org/10.1016/j.mtcomm.2023.10595710.1016/j.mtcomm.2023.105957 ↗
59. Zhou J, Chen W, Shi X et al (2023) Adhesive and tensile properties of diamond(001)/TiC(111) interfaces: a first-principles investigation. Int J Refract Met Hard Mater 117:106397. https://doi.org/10.1016/j.ijrmhm.2023.10639710.1016/j.ijrmhm.2023.106397 ↗