Abstract
The interface of two solids in contact introduces a thermal boundary resistance (TBR), which is challenging to measure from experiments. Besides, if the interface is reactive, it can form an intermediate recrystallized or amorphous region, and extra influencing phenomena are introduced. Reactive force field Molecular Dynamics (ReaxFF MD) is used to study these interfacial phenomena at the (non-)reactive interface. The non-reactive interfaces are compared using a phenomenological theory (PT), predicting the temperature discontinuity at the interface. By connecting ReaxFF MD and PT we confirm a continuous temperature profile for the homogeneous non-reactive interface and a temperature jump in case of the heterogeneous non-reactive interface. ReaxFF MD is further used to understand the effect of chemical activity of two solids in contact. The selected Si/SiO2 materials showed that the TBR of the reacted interface is two times larger than the non-reactive, going from to m2K/W. This is linked to the formation of an intermediate amorphous layer induced by heating, which remains stable when the system is cooled again. This provides the possibility to design multi-layered structures with a desired TBR.
Highlights
Molecular characteristics of solids in contact play a key role in various fundamental studies related to heat transfer [1], mechanical behavior [2], micro/nano-fluidics [3], and catalysis [4]
Thereafter, we build a generic non-reactive system, in which an interface is created based on the same material, for this, we considered two Platinum slabs
The thermostat takes time to set the desired temperature, the temperature of the heat source evolves with time. To study this effect on the final temperature profile in ReaxFF Molecular Dynamics (MD), we compared two different settings to increase the temperature of the heat source
Summary
Molecular characteristics of solids in contact play a key role in various fundamental studies related to heat transfer [1], mechanical behavior [2], micro/nano-fluidics [3], and catalysis [4]. It plays an important role in applications related to semiconductors [5], microelectronics [6,7] and heat-shielding in re-entry vehicles for aerospace applications [8]. Momentum, energy transfer and chemical reactions on the interface are critical under these extreme conditions [9] These processes can change the interfacial properties significantly compared to initial bulk properties. In case of chemical reactions at the interface (as shown in Figure 1), insight into the heat transfer in a small layer of material (a few molecular layers) is required
Sign-in/Register to view highlights & summary Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
