Empa Calculates Amorphous Material Structure Using Artificial Intelligence

(CONNECT) An interdisciplinary team of researchers at the Swiss Federal Laboratories for Materials Science and Technology (Empa) in Dübendorf and Thun has succeeded in using artificial intelligence (AI) to calculate the amorphous structure of thin layers of aluminum oxide, which has the chemical formula Al2O3, at the atomic level. According to a press release, their model, which combines experimental data, high-performance simulations and machine learning, provides information about the atomic arrangement in amorphous Al2O3 layers and is the first of its kind.

In addition to the well-analyzed crystalline forms, aluminium oxide can also be present in a disordered form, i.e. amorphous. "Crystalline materials consist of small, regularly repeating subunits," Vladyslav Turlo from Empa's Advanced Materials Processing laboratory in Thun is quoted as saying in the press release. These are easy to analyze. In contrast, amorphous structures are difficult to study and even more difficult to model. "If we were to simulate the growth of a thin coating of amorphous aluminum oxide at the atomic level from scratch, the calculation would take longer than the age of the universe using today's methods," Turlo continues.

Together with researchers from the Mechanics of Materials and Nanostructures laboratory and the Joining Technologies and Corrosion laboratory in Dübendorf, the team combined experimental data, high-performance simulations and machine learning. Within a day, they obtained information about the atomic arrangement in the amorphous Al2O3 layers. In addition to the aluminum and oxygen atoms of the material, trapped hydrogen atoms were also included in the investigations. "Amorphous aluminum oxide contains varying amounts of hydrogen depending on the production method," explains co-author Ivo Utke from the Mechanics of Materials and Nanostructures laboratory. The researchers also see this as an approach for a future application of amorphous aluminum oxide in the production of green hydrogen. The results have just been published in the journal "npj Computational Materials". ce/eb