Discovery of new superconducting materials using materials informatics

October 26, 2018, National Institute for Materials Science
Superconductor search process concept: Candidate materials are selected from a database by means of calculation and subjected to high pressure to determine their superconducting properties. Credit: National Institute for Materials Science

A NIMS-Ehime University joint research team succeeded in discovering new materials that exhibit superconductivity under high pressure using materials informatics (MI) approaches (data science-based material search techniques). This study experimentally demonstrated that MI enables efficient exploration of new superconducting materials. MI approaches may be applicable to the development of various functional materials, including superconductors.

Superconducting that enable long-distance electricity transmission without energy loss in the absence of electrical resistance are considered to be a key technology in solving environmental and energy issues. The conventional approach by researchers searching for new superconducting materials or other materials has been to rely on published information on material properties, such as crystalline structures and valence numbers, and their own experience and intuition. However, this approach is time-consuming, costly and very difficult because it requires extensive and exhaustive synthesis of related materials. As such, demand has been high for the development of new methods enabling more efficient exploration of new materials with desirable properties.

This joint research team took advantage of the AtomWork database, which contains more than 100,000 pieces of data on inorganic crystal structures. The team first selected approximately 1,500 candidate material groups whose electronic states could be determined through calculation. The team then narrowed this list to 27 materials with desirable superconducting properties by actually performing electronic state calculations. From these 27, two materials SnBi2Se4 and PbBi2Te4 were ultimately chosen because they were relatively easy to synthesize.

The team synthesized these two materials and confirmed that they exhibit superconductivity under high pressures using an electrical resistivity measuring device. The team also found that the superconducting transition temperatures of these materials increase with increasing pressure. This data science-based approach, which is completely different from the conventional approaches, enabled identification and efficient and precise development of superconducting materials.

Experiments revealed that these newly discovered materials may have superb thermoelectric properties in addition to superconductivity. The method we developed may be applicable to the development of various functional materials, including superconductors. In future studies, we hope to discover innovative functional materials, such as room-temperature superconducting materials, by including a wider range of materials in our studies and increasing the accuracy of the parameters relevant to desirable properties.

Explore further: Pushing the extra cold frontiers of superconducting science

More information: Ryo Matsumoto et al, Two pressure-induced superconducting transitions in SnBi2Se4 explored by data-driven materials search: new approach to developing novel functional materials including thermoelectric and superconducting materials, Applied Physics Express (2018). DOI: 10.7567/APEX.11.093101

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not rated yet Oct 31, 2018
This is great work. I wish to focus on theoretical implications for superconductivity. (The article focuses on the practical value of materials informatics MI, which is wonderful, but the theoretical implications are also important.)

For my comments, please refer to the PDF scholarly article. Click on the bold type DOI number to find the PDF.
Da Schneib
1 / 5 (1) Oct 31, 2018
This is somewhat promising. There's still no evidence, though, that room temperature superconductors are possible outside the lab (or for now, inside it, though that seems more likely).
not rated yet Oct 31, 2018
The scholarly PDF article says there was a "surprise," in that the critical transition temperature for the onset of superconductivity was twofold. (See penultimate paragraph in PDF article.). At pressure X superconductivity occurred at a temperature of N But when more pressure was applied, superconductivity occurred at a higher temperature—N plus a specified increase in onset temperature.

Should this really be a surprise? IMO, no. The material is SiBi2Se4. Fig 1 a shows the crystal structure. The Bi positions are simple. The Se positions are complex. I believe that the lower pressure organizes the Bi well, but the pressure is less successful in organizing the Se. So lower temperature is necessary. But higher pressure can organize the Se more fully, limiting the range of their motions (periodic quantum oscillations). The onset of superconductivity can then occur at higher temperatures.
not rated yet Oct 31, 2018
The colorful Figure 6 in the PDF article supports my explanation. Study the red dots (which signify critical onset temperatures). As pressure increases from about 43 to about 56, there there is one big jump in transition temperature followed by three lesser and more orderly jumps. I propose that the complexity of the varied Se4 "neighborhoods" lies behind the the three lesser and more orderly jumps,

On the other hand, the first jump—the big one—is related primarily to the organization-by-pressure of the Bi.

Since about 2010, I have made many superconductivity posts on Physorg, usually with reference to Art Winfree and his 1960s paper about coupled periodic oscillators. Pressure increases proximity of oscillators, and reduces the range and variety of their periodic oscillations.

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