Hillert Materials Modeling Colloquium series XXIV: Theoretical simulations of materials at extreme conditions

Recent advances in high-pressure high-temperature (HPHT) experiments allow for materials synthesis at TPa compression and temperature above 2000 K [1], paving the way towards discoveries of new materials with exciting crystal chemistry [2] and physical properties [3]. The main challenge in going from the discoveries towards applications is a need to characterize functionalities of the synthesized materials and retain them at the conditions of the operation in devices and tools. Unfortunately, experiments at HPHT conditions are very demanding, time- and resources consuming, with limited possibilities to perform in situ characterization. In this talk we demonstrate capabilities of state-of-the-art theoretical simulations to verify crystal structure of compounds discovered in HPHT experiments, to predict their (meta-)stability at ambient conditions and to disclose materials properties attractive for applications. We review recent advances in theoretical description of materials at extreme conditions, which combines first-principles electronic structure theory with machine learning (ML) tools [4,5]. We demonstrate feasibility of discovering metastable materials with advanced functionalities in HPHT synthesis followed by decompression to ambient conditions [6,7]. Moreover, we show that decompression of materials synthesized at HPHT conditions could lead to phase transitions to metastable polymorphs with properties even more exciting than those of the original HPHT phases [3].

[1] L. Dubrovinsky, et al., Nature 605, 274 (2022).
[2] D. Laniel, et al., Nature Chem. 15, 641 (2023).
[3] M. Bykov, et al., Phys. Rev. Lett. 126, 175501 (2021); ACS Nano 15, 13539 (2021).
[4] A. V. Shapeev, et al., New J. Phys. 22, 113005 (2020).
[5] H. Levämäki, et al., NPJ Comp. Mater. 8, 17 (2022).
[6] M. Bykov, et al., Nature Commun. 10, 2994 (2019).
[7] D. Laniel, et al., Adv. Mater. (2023); Adv. Funct. Mater. 2416892 (2024).

Lecturer

Igor Abrikosov is Professor in Theoretical Physics at Linköping University, Sweden. His research goal is to deepen the fundamental understanding of materials properties, starting with the basic principles of quantum mechanics, and to deliver this knowledge to applied materials science, adjacent scientific disciplines, and the industry. His major scientific interests include electronic structure theory and first-principles simulations of materials properties, phase stabilities and phase transformations, behavior of matter at extreme conditions, physics of strongly correlated materials, materials modeling and data-driven materials design. Igor Abrikosov received a degree of Doctor of Physics and Mathematics in 1997. Since 2003 he is the Head of Theoretical Physics Division at the Department of Physics, Chemistry and Biology (IFM), Linköping University (LiU), Sweden consisting of about 50 researchers. In 2000 Prof. Abrikosov was awarded The Oscar Prize. In 2007 he received the Göran Gustafsson Prize in Physics, perhaps the most prestigious national scientific prize in Sweden. In 2019 he became one of Wallenberg Scholars of Knut and Alice Wallenberg Foundation in Sweden, and his Wallenberg Scholar grant was extended in 2024. In 2016 Igor Abriksov was elected as Fellow of the Royal Swedish Academy of Sciences. Igor Abrikosov has more than 390 publications and h-index 70.