A new promising magnesium-based thermoelectric materials


Looking for the next leap in thermoelectric technologies, researchers at Duke University and Michigan State University gained new fundamental insights into two magnesium-based materials (Mg3Sb2 and Mg3Bi2) that have the potential to significantly outperform traditional thermoelectric designs and would also be more environmentally friendly and less expensive to manufacture. Contrary to prevailing scientific wisdom regarding the use of heavy elements, the researchers showed that replacing atoms of heavier elements such as calcium and ytterbium with lighter magnesium atoms actually led to a threefold increase in the magnesium-based materials’ performance.

In their research, published in the journal Science Advances, Jingxuan Ding, Tyson Lanigan-Atkins, Mario Calderón-Cueva, Arnab Banerjee, Douglas L. Abernathy, Ayman Said, and Alexandra Zevalkink and led by Associate Professor Olivier Delaire used neutron and X-ray scattering experiments. Investigations at the atomic scale revealed the origin and mechanism behind the materials’ ability to convert thermal energy at room temperature into electricity. The findings indicate possible new pathways for improving thermoelectric applications such as those in the Perseverance rover and myriad other devices and energy-generation technologies.

Thermoelectric materials essentially create a voltage from a temperature difference between the hot and cold sides of the material. By converting thermal energy into electricity, or vice-versa, thermoelectric devices can be used for refrigeration or electric power generation from heat exhaust.

Traditional thermoelectric materials rely on heavy elements such as lead, bismuth, and tellurium—elements that aren’t very environmentally friendly, and they’re also not very abundant, so they tend to be expensive. Magnesium on the other hand is lighter and more abundant, which makes it an ideal material for transportation and spaceflight applications, for example. Typically, lighter materials are not well suited for thermoelectric designs because their thermal conductivities are too high, meaning they transfer too much heat to maintain the temperature differential needed to produce the voltage. Heavier materials are generally more desirable because they conduct less heat, allowing them to preserve and convert thermal energy more efficiently.

These magnesium materials, however, have remarkably low thermoelectric conductivity despite having a low mass density. Those properties could potentially open the door to designing new types of thermoelectrics that don’t rely on heavy materials with toxic elements. The magnesium materials the team studied belong to a larger class of metal compounds called Zintls. The atomic structure, or arrangement of atoms, in Zintl compounds is such that it’s relatively easy to experiment with and substitute different elements in the material for example, replacing a heavy element with a light element to achieve optimal performance and functionality.

The atoms in a material are not static, or motionless; they vibrate with amplitudes that increase with higher temperatures. The collective vibrations create a ripple effect, called a phonon, that looks like sets of waves on the surface of a pond. Those waves are what transport heat through a material, which is why measuring phonon vibrations is important for determining a material’s thermal conductivity. Neutrons are uniquely suited for studying quantum phenomena such as phonons because neutrons have no charge and can interact with nuclei. The authors likened neutron interactions to plucking a guitar string in that they can transfer energy to the atoms to excite the vibrations and elicit hidden information about the atoms inside a material. The research team used the Wide Angular-Range Chopper Spectrometer to measure the phonon vibrations. The data they acquired enabled them to trace the materials’ favorable low thermal conductivity to a special magnesium bond that disrupts the travel of phonon waves through the material by causing them to interfere with each other.

The neutron scattering measurements provided the research team with a broad survey of the internal dynamics of the magnesium Zintl materials that helped guide and refine computer simulations and subsequent X-ray experiments. These were used to build a complete understanding of the origins of the materials’ thermal conductivity. Complementary X-ray experiments were used to zoom in on specific phonon modes in crystal samples too small for neutron measurements.

Thermoelectrics are essential in applications like the Mars Perseverance rover that require simpler, more lightweight and reliable designs instead of the bulky engines with moving parts that are traditionally used to generate electricity from heat. These magnesium-based materials are a big advance in the field that could offer significantly more power efficiency and a lot of potential for more advanced thermoelectric applications.

A new promising magnesium-based thermoelectric materials - Advances in Engineering
A representation of the crystal lattice of the thermoelectric compound Mg3Sb2 (magnesium atoms in orange, antimony in blue). An electric current is generated as heat traverses the material, propelled by phonon waves.

About the author

Olivier Delaire

Associate Professor of Mechanical Engineering and Materials Science
Duke University

Olivier Delaire’s research program investigates atomistic transport processes of energy and charge, and thermodynamics in energy materials. The nanoscale studies probe atomic dynamics and elementary excitations in condensed-matter systems (phonons, electrons, spins), their couplings and their effects on macroscopic material properties. Current materials of interest include thermoelectrics, ferroelectrics/multiferroics, spin-caloritronics, and photovoltaics. The Delaire group develops new methods to reveal microscopic underpinnings of thermal transport, by integrating neutron and x-ray scattering measurements with quantum-mechanical computer simulations. This combined experimental and computational approach opens a new window to understand and control microscopic energy transport for the design of materials enabling novel technologies for energy applications (thermoelectrics, solid-state batteries, photovoltaics) and information storage and processing (multiferroics, metal-insulator transitions, topological materials). In addition to state-of-the-art scattering experiments and first-principles simulations, our team also uses transport measurements, optical spectroscopy, materials synthesis, calorimetry, and thermal characterization, with the goal of gaining deeper atomistic understanding for developing future materials.

Olivier Delaire investigates atomic dynamics in materials, focusing on problems at the interface of Materials Science, Physics and Chemistry. His research group utilizes a range of experimental and computational approaches, including neutron and x-ray scattering techniques, optical spectroscopy, and first-principles quantum materials simulations.


Jingxuan Ding, Tyson Lanigan-Atkins, Mario Calderón-Cueva, Arnab Banerjee, Douglas L. Abernathy, Ayman Said, Alexandra Zevalkink and Olivier Delaire. Soft anharmonic phonons and ultralow thermal conductivity in Mg3(Sb, Bi)2 thermoelectrics. Science Advances  2021: Vol. 7, no. 21, eabg1449. DOI: 10.1126/sciadv.abg1449.

Go To Science Advances

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