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Home > Press > When all the important details — Heat transfer in energy materials

Formation of transient pair defects in copper iodide.  Although these defects persist for only a few picoseconds, i.e. as long as a trillionth of a second, they substantially affect macroscopic heat transfer processes.  CREDITS © Florian Knoop, NOMAD Laboratories
Formation of transient pair defects in copper iodide. Although these defects persist for only a few picoseconds, i.e. as long as a trillionth of a second, they substantially affect macroscopic heat transfer processes. CREDITS © Florian Knoop, NOMAD Laboratories

Abstract:
NOMAD Laboratory researchers have recently shed light on the fundamental microscopic mechanisms that offer to adapt materials for heat insulation. This development advances ongoing efforts to improve energy efficiency and sustainability.

When all the important details — Heat transfer in energy materials

Berlin, Germany | Posted on June 9, 2023

The role of heat transport is critical in a variety of scientific and industrial applications, such as catalysis, turbine technology and thermoelectric heat converters that convert waste heat into electricity. Particularly in the context of energy conservation and sustainable technology development, materials with high heat insulation capabilities are very important. These materials make it possible to retain and utilize heat that would otherwise be wasted. Therefore, improving the design of highly insulated materials is a key research objective in enabling more energy-efficient applications.

However, designing a strong heat insulator is far from trivial, despite the fact that the fundamental physical laws that underlie it have been known for nearly a century. At the microscopic level, heat transfer in semiconductors and insulators is understood in terms of the collective oscillations of atoms around their equilibrium positions in the crystal lattice. These oscillations, called “phonons” in the field, involve billions of atoms in solid material and therefore cover nearly macroscopic length and time scales.

In a recent joint publication in Physical Review B (Editor’s Suggestion) and Physical Review Letter, researchers from the NOMAD Laboratory at the Fritz Haber Institute have advanced the computational possibilities to calculate thermal conductivity without experimental input with unprecedented accuracy. They demonstrated that for a strong heat insulator the above-mentioned phonon images are not suitable. Using large-scale calculations on supercomputers at the Max Planck Society, the North German SuperComputing Alliance, and the Jülich SuperComputing Center, they scanned more than 465 crystalline materials, whose thermal conductivity has not yet been measured. In addition to finding 28 strong thermal insulators, six of which display ultra-low thermal conductivities comparable to wood, this research elucidates the commonly observed mechanism that allows for a systematic decrease in thermal conductivity. “We observed the temporary formation of deformed structures that massively affect the motion of atoms in a very short time,” said Dr. Florian Knoop (now Linköping University), first author of both publications. “Such effects are usually ignored in thermal conductivity simulations, because these defects are short-lived and microscopically localized compared to typical heat transfer scales, and so are deemed irrelevant. However, the calculations performed show that they lead to a lower thermal conductivity,” added Dr. Christian Carbogno, senior author of the study.

These insights could offer new opportunities to refine and design thermal insulators at the nanoscale level through defect engineering, potentially contributing to advances in energy-efficient technologies.

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Contact:
Media Contact

Jelena Tomovic
The Fritz Haber Institute of the Max Planck Society

Office: 3084135122
Expert Contact

Dr. Christian Carbogno
Fritz Haber Institute

Office: +49308413-4817
@fhi_mpg_de
Prof. Matthew Scheffler
Fritz Haber Institute

Office: +49308413-4711
@fhi_mpg_de

Copyright © Fritz Haber Institute of the Max Planck Society

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