Abstract
Based on experimental observation, ab initio molecular dynamics was used to investigate the dissolution of interfacial iron oxides in hot compressive bonding (HCB). The surface analysis indicated that there was reoxidation at the unclosed iron surface during the sample heating in HCB. The bonding of pre-oxidized iron was designed to verify the dissolution of iron oxides into matrix. Two models were proposed to understand the dissolution behavior with dynamic simulations. Model I was applied to the case with bonding interface between oxides and matrix,in which periodical interface structure of Fe3O4/BCC-Fe was constructed. The dissolution of Fe3O4 contained the initial structural dissociation and the diffusion of free oxygen and iron atoms into matrix. It was found that the diffusivity of iron was higher than oxygen. Model II with embedded structure of oxide cluster was proposed to understand the initial dissolution of iron oxide particles in the matrix. The mean square displacement (MSD) results suggested that the local strain may promote the process by increasing the mobility of oxygen. And the Bader charge analysis implied that the electron contribution of iron matrix and its transfer to the dissociated atoms plays a key role in the initial dissolution of interfacial iron oxides.
Keywords
This is a preview of subscription content, log in via an institution.
Buying options
Tax calculation will be finalised at checkout
Purchases are for personal use only
Learn about institutional subscriptionsReferences
Han WB, Zhang KF, Wang GF (2007) Superplastic forming and diffusion bonding for honeycomb structure of Ti-6Al-4 V alloy. J Mater Process Technol 183(2–3):450–454
Noh S, Kasada R, Kimura A (2011) Solid-state diffusion bonding of high-Cr ODS ferritic steel. Acta Mater 59(8):3196–3204
Gao XJ, Jiang ZY, Wei DB, Jiao SH, Chen DF, Xu JZ, Zhang XM, Gong DY (2014) Effects of temperature and strain rate on microstructure and mechanical properties of high chromium cast iron/low carbon steel bimetal prepared by hot diffusion-compression bonding. Mater Des 63:650–657
Yang XW, Li WY, Feng Y, Yu SQ, Xiao B (2016) Physical simulation of interfacial microstructure evolution for hot compression bonding behavior in linear friction welded joints of GH4169 superalloy. Mater Des 104:436–452
Kazakov NF (1985) Diffusion bonding of materials. Pergamon, Oxford
Tsukamoto M (2016) Improvement of diffusion bondability on chromium-copper alloy by behavior of oxide layer at high temperature. J Jpn Inst Met 80(3):206–212
Zhu ZC, He Y, Zhang XJ, Liu HY, Li X (2016) Effect of interface oxides on shear properties of hot-rolled stainless steel clad plate. Mater Sci Eng A-Struct Mater Prop Microstruct Process 669:344–349
Koyama S, Takahashi M, Ikeuchi K (2004) Behavior of superficial oxide film at solid-state diffusion-bonded interface of tin. Mater Trans 45(2):300–302
Sridharan N, Isheim D, Seidman DN, Babu SS (2017) Colossal super saturation of oxygen at the iron-aluminum interfaces fabricated using solid state welding. Scr Mater 130:196–199
Takahashi Y, Nakamura T, Nishiguchi K (1992) Dissolution process of surface oxide film during diffusion bonding of metals. J Mater Sci 27(2):485–498
Ikeuchi K, Matsuda F, Kotani K (1996) Behaviour of oxide at diffusion-bonded interfaces in Al-Mg-Si series 6063 alloy: Study of diffusion-bonding mechanism of aluminium alloys by transmission electron microscopy (1st Report). Weld Int 10(9):697–704
Kresse G, Furthmuller J (1996) Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 54(16):11169–11186
Hoover WG (1985) Canonical dynamics-equilibrium phase-space distributions. Phys Rev A 31(3):1695–1697
Nose S (1984) A molecular dynamics method for simulations in the canonical ensemble. Mol Phys 52(2):255–268
Sewell PB, Stockbridge CD, Cohen M (1961) An electrometric and electron diffraction study of air-formed oxide films on iron. J Electrochem Soc 108(10):933–941
Zhang JY, Sun MY, Xu B, Li DZ (2018) Interfacial microstructural evolution and metallurgical bonding mechanisms for IN718 superalloy joint produced by hot compressive bonding. Metall Mater Trans B-Proc Metall Mater Proc Sci 49(5):2152–2162
Forti MD, Alonso PR, Gargano PH, Balbuena PB, Rubiolo GH (2016) A DFT study of atomic structure and adhesion at the Fe(BCC)/Fe3O4 interfaces. Surf Sci 647:55–65
Barouh C, Schuler T, Fu CC, Jourdan T (2015) Predicting vacancy-mediated diffusion of interstitial solutes in alpha-Fe. Phys Rev B 92(10):104102
Xie B, Sun M, Xu B, Wang C, Li D, Li Y (2018) Dissolution and evolution of interfacial oxides improving the mechanical properties of solid state bonding joints. Mater Des 157:437–446
Danielson T, Tea E, Hin C (2016) Investigation of helium at a Y2Ti2O7 nanocluster embedded in a BCC Fe matrix. Phys Chem Chem Phys 18(43):30128–30134
Cen WL, Liu Y, Wu ZB, Wang HQ, Weng XL (2012) A theoretic insight into the catalytic activity promotion of CeO2 surfaces by Mn doping. Phys Chem Chem Phys 14(16):5769–5777
Matsunaga K, Sasaki T, Shibata N, Mizoguchi T, Yamamoto T, Ikuhara Y (2006) Bonding nature of metal/oxide incoherent interfaces by first-principles calculations. Phys Rev B 74(12):125423
Acknowledgements
We thank X. Q. Chen for theoretical assistance and valuable discussions. All calculations have been performed on the high-performance computational cluster in the Shenyang National University Science and Technology Park. The authors are also grateful to the financial support from National Key Research and Development program (Grant No. 2016YFB0300401), National Natural Science Foundation of China (Grant Nos. U1508215, 51774265) and Key Program of the Chinese Academy of Sciences (Grant No. ZDRW-CN-2017-1).
Author information
Authors and Affiliations
Corresponding author
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 2019 The Minerals, Metals & Materials Society
About this paper
Cite this paper
Zhang, H., Sun, M., Xu, B., Li, D. (2019). Ab Initio Molecular Dynamics Study on the Dissolution of Interfacial Iron Oxides in Hot Compressive Bonding Combined with Experiments. In: TMS 2019 148th Annual Meeting & Exhibition Supplemental Proceedings. The Minerals, Metals & Materials Series. Springer, Cham. https://doi.org/10.1007/978-3-030-05861-6_1
Download citation
DOI: https://doi.org/10.1007/978-3-030-05861-6_1
Published:
Publisher Name: Springer, Cham
Print ISBN: 978-3-030-05860-9
Online ISBN: 978-3-030-05861-6
eBook Packages: Chemistry and Materials ScienceChemistry and Material Science (R0)