Engineering interfacial thermal conductance across BAs/Epoxy boundaries via surface termination control and covalent bridging
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Cubic boron arsenide (BAs) is a promising filler for polymer-based thermal interface materials owing to its ultrahigh intrinsic thermal conductivity and electrically insulating nature. However, the interfacial thermal conductance (ITC) between BAs and ...
MoreCubic boron arsenide (BAs) is a promising filler for polymer-based thermal interface materials owing to its ultrahigh intrinsic thermal conductivity and electrically insulating nature. However, the interfacial thermal conductance (ITC) between BAs and polymer matrices has not been systematically quantified. Heat transport across BAs/epoxy interfaces was investigated by molecular dynamics simulations for five low-index surface terminations, and the calculated ITC varies by a factor of 1.72 among them. B-terminated interfaces systematically exhibit higher ITC than their As-terminated counterparts. The molecular functionalization of the surface shows that aminopropoxy functionalization at 16% coverage increases the ITC to 277 MW m-2 K-1, nearly twice that of the pristine B-terminated interface. Spectral analysis indicates that surface-bound functional groups act as vibrational bridges between BAs and epoxy, while covalent cross-linking with the epoxy network further strengthens the existing interfacial heat-transfer channels. The area-normalized interfacial coupling stiffness reveals that the termination dependence of ITC is governed by the strength of the cross-interface vibrational coupling. This work provides systematic quantitative data for Bas/polymer interfaces and shows that surface termination control and covalent functionalization can be combined to improve interfacial thermal conductance.
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Haoqiang Ai, ... Ruiqiang Guo
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DOI: https://doi.org/10.70401/tx.2026.0036 - October 09, 2026




























