Protecting Turbines From Extreme Heat: How Supercomputers Helped Create Ceramics That Withstand 2,000°C

Scientists from Skoltech, the Nikolaev Institute of Inorganic Chemistry SB RAS, and other Russian research institutions have shown that a double perovskite BaYNbO, is suitable for a thermal barrier coating that can withstand temperatures exceeding 2,000°C. The material holds promise as an outer layer for thermal barrier coatings on components operating under extreme heat, particularly in aircraft engines and gas turbines for power generation. The study has been published in the Ceramics International journal.

Modern aviation and energy sectors urgently need materials capable of performing at temperatures above 1,200°C. Thermal barrier coating, made of a thermally stable material with ultralow thermal conductivity, allows raising the working temperature of the turbine even beyond the melting temperature of the metallic parts. The current industry standard — yttria-stabilized zirconia coatings — begins to degrade under excessive heat, limiting engine lifespan. The research team set out to find a more robust alternative and, for the first time, applied a comprehensive approach combining supercomputer modeling with physical experiments to analyze the material’s properties.

Using machine learning and molecular dynamics simulations on Skoltech’s supercomputers, the researchers calculated the properties of many candidate materials at various temperatures. They predicted that BaYNbO possesses a favorable combination of very low thermal conductivity and suitably high thermal expansion coefficient, making this a very promising material. Researchers at the Institute of Inorganic Chemistry then synthesized the material through solid-state reactions at up to 1,500°C and produced high-density ceramic samples using spark plasma sintering.

During experiments, the new ceramic showed no signs of melting even when heated to nearly 2,000°C, confirming its exceptional thermal stability. At an operating temperature of 1,000°C, its thermal conductivity measured just 1.9 W/(m·K) — even lower than the current standard, meaning the coating would protect the underlying metal more effectively.

The material’s thermal expansion coefficient closely matches that of the metal blades, reducing the risk of cracking during heating and cooling cycles. Its mechanical properties — including stiffness and nanohardness — are on par with existing materials. The researchers also observed a minor structural change at around –10°C, but this had no effect on the material’s volume or macroscopic properties, posing no obstacle for use in engines.

“Thanks to modern computational methods — including ultrafast, accurate machine-learning interatomic potentials and nonequilibrium molecular dynamics — we were able to predict the behavior and properties of BaYNbO across different temperatures with high precision. Our theoretical calculations of thermal conductivity and thermal expansion almost perfectly matched the experimental data later obtained by our colleagues in Novosibirsk. This confirms that our approach enables not just blind material selection but targeted design, starting with computer-based exploration even before lab synthesis,” said Majid Zeraati, a postdoctoral researcher at the Skoltech Material Design Laboratory and one of the study’s lead authors.

“We simulated with high accuracy the behavior of a system containing 20,000 atoms over nanosecond timescales — a level of detail made possible only by neural network potentials and graphics accelerators. The fact that our calculations aligned so closely with experimental results from Novosibirsk demonstrates how mature theoretical approaches have become. We can now move beyond simply explaining the properties of known materials to confidently predicting new compounds for the most demanding engineering challenges,” added Distinguished Professor Artem R. Oganov, the head of the Skoltech Material Design Laboratory at Skoltech, who supervised the research.

This new development opens up possibilities for next-generation engines with higher efficiency, lower fuel consumption, and extended service life.

Skoltech is a private international university (part of the VEB.RF group) in Russia, cultivating a new generation of leaders in technology, science, and business. As a factory of technologies, it conducts research in breakthrough fields and promotes technological innovation to solve critical problems that face Russia and the world. Skoltech focuses on six priority areas: life sciences, health, and agro; telecommunications, photonics, and quantum technologies; artificial intelligence; advanced materials and engineering; energy efficiency and the energy transition; and advanced studies. Established in 2011 in collaboration with the Massachusetts Institute of Technology (MIT), Skoltech was listed among the world’s top 100 young universities by the Nature Index in its both editions (2019, 2021). On Research.com, the Institute ranks as Russian university No. 2 overall and No. 1 for genetics. In the recent SCImago Institutions Rankings, Skoltech placed first nationwide for computer science. 

Website: https://www.skoltech.ru/

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