Abstrakt

Interfacial Engineering with Molecular Nanolayers – Insights from Atomistics Simulations

Pioneering works from Ganpati Ramanath (RPI) have demonstrated that the use of organic Molecular Nanolayers (MNLs) for bonding and modification of heterointerfaces between inorganic materials results in multifold enhancements of multiple properties. Examples include a sevenfold increase in Cu/SiO₂ interface fracture energy, a fourfold increase in interfacial thermal conductance that scales with the interface fracture energy, and the ability of MNLs to act as diffusion barriers, e.g., at metal-oxide interfaces that are critical in microelectronic materials.   

In the presentation, I will describe how by using atomic-level simulations we can explain some unexpected behaviors, such as a dramatic decrease of interfacial thermal resistance with an introduction of MNLs or explore new functionalities and thus inspire subsequent experimental studies. For example, our simulations predicted MNL-induced viscoelastic/mechanical bandgaps, namely frequency regions characterized by low mechanical loss delineated by high loss (damping) regions. I will also describe how MNLs can convert laser-generated longitudinal acoustic waves to transverse acoustic waves, as well as the ability of MNLs to relieve interfacial stress that arises due to the thermal expansion coefficient mismatch. 

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