New Approach to Simulate Nanoscale Thermoelectric Materials

(April 7th, 2016) A research group led by Joe Feser, assistant professor in the Department of Mechanical Engineering at the University of Delaware, has developed a new approach to simulating nanoscale heat transfer in materials, according to

More specifically, the research group is “investigating the limits of heat transport using a suite of new tools for nanoscale thermal measurement and simulation, with an eye toward the creation of materials that are more thermoelectrically efficient,” reported

One common strategy employed by this group is “the use of nanoparticles to scatter heat-carrying vibrations, known as phonons,” reported “The team is developing tools to study phonon scattering so that the size, shape, and composition of nanoparticles can be optimized for thermoelectric applications.”

And Feser and doctoral student Rohit Kakodkar have reported a new framework that “significantly reduces the amount of computational power needed to simulate phonon scattering and greatly increases the maximum size of the systems that can be studied using computers,” according to

According to Feser, continuum mechanics models are “traditionally used to explain phenomena like phonon scattering. However, while this approach is accurate enough on length scales greater than the distance between atoms, it may not be effective in characterizing the behavior of nanometer-length waves, which are often the wavelengths involved in heat transport.”

So he and Kakodkar developed an atomistic model, which can solve for a large number of atoms at a time. “Basically what we’ve done is remove the unnecessary physics and embed facts we already know about the solutions into the solution procedure,” Feser said.

According to, “ultimately, the goal is to have precise control over the design of new materials at the level of their tiniest constituents.”

Feser concluded, “The design of new materials that push the limits of achievable transport properties—i.e., thermal conductivity, interface conductance, heat capacity, and thermoelectric power factor—will enable the development of new device technologies based on these materials.”

To read more, click here.

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