Theoretical Study on the Adhesion Interaction between Epoxy Resin Including Curing Agent and Plated Gold Surface

Tsuji, Yuta; Baba, Taiki; Tsurumi, Naoaki; Murata, Hiroyuki; Masago, Noriyuki; Yoshizawa, Kazunari

doi:10.1021/acs.langmuir.1c00285

Cited by 25 publications

(29 citation statements)

References 76 publications

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“…The potential energy curve is plotted in 0.1 Å increments. As in many previous studies, 8 − 12 , 17 , 21 , 22 , 27 − 29 there is one inflection point in the curve. The curve was fitted using the Morse potential shown in eq 1 .…”

Section: Resultssupporting

confidence: 74%

Peel Adhesion Strength between Epoxy Resin and Hydrated Silica Surfaces: A Density Functional Theory Study

2022

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Adhesive strength is known to change significantly depending on the direction of the force applied. In this study, the peel and tensile adhesive forces between the hydroxylated silica (001) surface and epoxy resin are estimated based on quantum chemical calculations. Here, density functional theory (DFT) with dispersion correction is used. In the peel process, the epoxy resin is pulled off from the terminal part, while in the tensile process, the entire epoxy resin is pulled off vertically. As a result of these calculations, the maximum adhesive force in the peel process is decreased to be about 40% of that in the tensile process. The adhesion force–displacement curve for the peeling process shows two characteristic peaks corresponding to the process where the adhesive molecule horizontally oriented to the surface shifts to a vertical orientation to the surface and the process where the vertical adhesive molecule is dissociated from the surface. Force decomposition analysis is performed to further understand the peel adhesion force; the contribution of the dispersion force is found to be slightly larger than that of the DFT force. This feature is common to the tensile process as well. Each force in the peel process is about 40% smaller than the corresponding force in the tensile process.

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Section: Resultssupporting

confidence: 74%

Peel Adhesion Strength between Epoxy Resin and Hydrated Silica Surfaces: A Density Functional Theory Study

2022

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“…We are interested in the interface between epoxy resin and BN; the analysis of the interaction between BNNTs and such a fragmentary structure as shown in Figure b will be sufficient to achieve our goal. First-principles modeling of adhesive interfaces using such a simplified polymer substructure is now being done not only by our group − but also by many other groups. − …”

Section: Results and Discussionmentioning

confidence: 99%

Competition between Hydrogen Bonding and Dispersion Force in Water Adsorption and Epoxy Adhesion to Boron Nitride: From the Flat to the Curved

Tsuji

Yoshizawa

2021

Langmuir

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Hexagonal boron nitride (h-BN) is a material with excellent thermal conductivity and electrical insulation, used as an additive to various matrices. To increase the affinity of h-BN to them, hydrogen bonds should be formed at the interface. In reality, however, they are not formed; the N atoms are not capable of accepting hydrogen bonds due to the delocalization of their lone pair electrons over the B–N π bonds. To make it form hydrogen bonds, one may need to break the planarity of h-BN so that the orbital overlap in the B–N π bonds can be reduced. This idea is verified with first-principles calculations on the adsorption of a water molecule on hypothetical h-BN surfaces, the planarity of which is broken. One can do it in silico but not in vitro. BN nanotubes (BNNTs) are considered as a more realistic BN surface with nonplanarity. The hydrogen bond is shown to become stronger as the curvature of the tube increases. On the contrary, the strength of the dispersion force acting at the interface becomes weaker. In water adsorption, these two interactions are in competition with each other. However, in epoxy adhesion, the interaction due to dispersion forces is overwhelmingly stronger than that due to hydrogen bonding. The smaller the curvature of the surface, the smaller the distance between more atoms at the interface; thus, the interaction due to dispersion forces maximized.

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“… 17 − 19 Adhesion interactions in electronics were also investigated to gain an insight into the die bonding technique using conductive adhesives. 20 − 22 Thus, DFT calculations could clarify molecular interactions at the adhesion interface, which are difficult to observe experimentally. This calculation method is effective in elucidating the adhesive interface of resin on metals or ceramics.…”

Section: Introductionmentioning

confidence: 99%

Elucidation of Adhesive Interaction between the Epoxy Molding Compound and Cu Lead Frames

Tsurumi¹,

Tsuji

Masago

et al. 2021

ACS Omega

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Clarification of adhesive interactions in semiconductor packages can improve reliability of power electronics. In this study, the adhesion interfaces between the epoxy molding compound and Cu-based lead frames were analyzed using the density functional theory. A resin fragment was prepared based on the polymer framework formed in the curing reaction of epoxy cresol novolac (ECN) and phenol novolac (PN), which are typical molding materials. The resin fragment was optimized on the surfaces of Cu and Cu 2 O. We calculated the charge density differences for adhesion structures and discussed the origin of adhesive interactions. The ECN–PN fragment’s adhesion to the Cu surface relied mainly on dispersion forces, whereas in the case of Cu 2 O, the resin bonded chemically to the surface via (1) σ-bonds formed between the ECN–PN’s OH group oxygen and coordinatively unsaturated copper (Cu CUS ) and (2) hydrogen bonds between resin’s OH groups and coordinatively unsaturated oxygen (O CUS ) located close to to Cu CUS , resulting in a stable adhesive structure. The energy required to detach the resin fragment from the optimized structure was determined using the nudged elastic band method in each model of the adhesive interface. Morse potential curve was used to approximate the obtained energy, and the energy differentiation by detachment distance yielded the theoretical adhesive force. The maximum adhesive stress was 1.6 and 2.2 GPa for the Cu and Cu 2 O surfaces, respectively. The extent to which the ECN–PN fragment bonded to the Cu 2 O surface stabilized was 0.5 eV higher than in the case of the Cu surface.

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Theoretical Study on the Adhesion Interaction between Epoxy Resin Including Curing Agent and Plated Gold Surface

Cited by 25 publications

References 76 publications

Peel Adhesion Strength between Epoxy Resin and Hydrated Silica Surfaces: A Density Functional Theory Study

Peel Adhesion Strength between Epoxy Resin and Hydrated Silica Surfaces: A Density Functional Theory Study

Competition between Hydrogen Bonding and Dispersion Force in Water Adsorption and Epoxy Adhesion to Boron Nitride: From the Flat to the Curved

Elucidation of Adhesive Interaction between the Epoxy Molding Compound and Cu Lead Frames

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