Algorithm take months, not years, to find material for improved energy conversion
n even the most fuel-efficient cars, about 60 percent of the total energy of gasoline is lost through heat in the exhaust pipe and radiator. To combat this, researchers are developing new thermoelectic materials that can convert heat into electricity. These semiconducting materials could recirculate electricity back into the vehicle and improve fuel efficiency by up to 5 percent.
The challenge is, current thermoelectric materials for waste heat recovery are very expensive and time consuming to develop. One of the state of the art materials, made from a combination of hafnium and zirconium (elements most commonly used in nuclear reactors), took 15 years from its initial discovery to optimized performance.
Now, researchers from the Harvard John A. Paulson School of Engineering and Applied Sciences (SEAS) have developed an algorithm that can discover and optimize these materials in a matter of months, relying on solving quantum mechanical equations, without any experimental input.
“These thermoelectric systems are very complicated,” said Boris Kozinsky, a recently appointed Associate Professor of Computational Materials Science at SEAS and senior author of the paper. “Semiconducting materials need to have very specific properties to work in this system, including high electrical conductivity, high thermopower, and low thermal conductivity, so that all that heat gets converted into electricity. Our goal was to find a new material that satisfies all the important properties for thermoelectric conversion while at the same time being stable and cheap.”
Kozinsky co-authored the research with Georgy Samsonidze, a research engineer at the Robert Bosch Research and Technology Center in Cambridge, MA, where both authors conducted most of the research.
In order to find such a material, the team developed an algorithm that can predict electronic transport properties of a material based only on the chemical elements used in the crystalline crystal. The key was to simplify the computational approach for electron-phonon scattering and to speed it up by about 10,000 times, compared to existing algorithms.
The new method and computational screening results are published in Advanced Energy Materials.
Using the improved algorithm, the researchers screened many possible crystal structures, including structures that had never been synthesized before. From those, Kozinsky and Samsonidze whittled the list down to several interesting candidates. Of those candidates, the researchers did further computational optimization and sent the top performers to the experimental team.
In an earlier effort experimentalists synthesized the top candidates suggested by these computations and found a material that was as efficient and as stable as previous thermoelectric materials but 10 times cheaper. The total time from initial screening to working devices: 15 months.
“We did in 15 months of computation and experimentation what took 15 years for previous materials to be optimized,” said Kozinsky. “What’s really exciting is that we’re probably not fully understanding the extent of the simplification yet. We could potentially make this method even faster and cheaper.”
Kozinsky said he hopes to improve the new methodology and use it to explore electronic transport in a wider class of new exotic materials such as topological insulators.
Learn more: Speeding up material discovery
The Latest on: Material discovery
via Google News
The Latest on: Material discovery
- Attorneys Face Challenges to Putting E-Discovery Knowledge to Practical Useon March 21, 2020 at 6:55 am
Just because a client is aware of and interested in using a full-functionality e-discovery software suite, there may be circumstances where this is not the best choice. If, for example, initial case ...
- Travel the globe virtually with Mount Clemens Discovery Center online offeringson March 20, 2020 at 8:06 am
From high up in space to underwater creatures, the Discovery Outpost website provides plenty of sites for children in grades K-5 to check out. "A lot of kids are staying home playing video games and ...
- How Does Discovery's (NASDAQ:DISC.A) P/E Compare To Its Industry, After The Share Price Drop?on March 19, 2020 at 5:22 pm
share price has dived 34% in the last thirty days. The recent drop has obliterated the annual return, with the share price now down 25% over that longer period. Assuming nothing else has changed, a ...
- Multiscale computational understanding and growth of 2D materials: a reviewon March 19, 2020 at 3:14 am
The successful discovery and isolation of graphene in 2004, and the subsequent synthesis of layered semiconductors and heterostructures beyond graphene have led to the exploding field of ...
- Promising material shows new evidence of unconventional superconductivityon March 17, 2020 at 7:51 am
In recent years, the search for non-trivial topological materials has become a hot topic in condensed matter physics. Since Hor et al, first reported the discovery of superconductivity in Cu doped ...
- Nanostructured rubber-like material with optimal properties could replace human tissueon March 16, 2020 at 5:06 pm
It would not work as a bone replacement material, we concluded. But the new and unexpected properties made our discovery just as exciting," says Anand Kumar Rajasekharan, PhD in Materials Science and ...
- Material Insights: Chemours dives into R&D with new discovery hubon March 16, 2020 at 10:35 am
The next wave of coronavirus measures has many in the plastics industry working remote, Ingenia Polymers acquires a LyondellBasell plant in Texas and Chemours opens new facility in Delaware. Sign up ...
- New, rubber-like material could act as replacement for human tissueon March 16, 2020 at 5:46 am
It would not work as a bone replacement material, we concluded. But the new and unexpected properties made our discovery just as exciting." Anand Kumar Rajasekharan, Ph.D. in Materials Science and one ...
- Preserve and protect discovery reformon March 15, 2020 at 6:22 am
Due in part to deeply flawed discovery laws, I spent almost 18 years in prison for a crime I did not commit ... of wrongful conviction where the prosecution withheld evidence that they either really ...
via Bing News