AB-INITIO CALCULATIONS FOR THE SEARCH FOR STABLE STRUCTURES FOR IRON-PHOSPHORUS AND NICKEL-PHOSPHORUS SYSTEMS
Views: 91 / PDF downloads: 59
DOI:
https://doi.org/10.32523/2616-6836-2024-148-3-23-40Keywords:
high pressure physics, ab-initio calculations, quantum chemical modeling, fundamental research, crystal structuresAbstract
The study of the internal structure of our planet is one of the most relevant topics in fundamental research. In particular, the analysis of the phase ratios of iron compounds with light elements at high pressures is an important task for determining the composition and structure of the core of our planet. Due to the complexity of conducting experiments at such high pressures (in the Earth's core ~365 GPa), ab-initio calculations become a useful method for conducting such studies.
With the advent of new algorithms for searching for crystal structures, such as USPEX, AIRS and CALYPSO, the number of studies and available data on compounds of iron-nickel-containing systems with light elements has increased significantly. These tools have significantly expanded our capabilities in studying the internal processes in planets, creating broader prospects for further research and understanding the evolution of planetary bodies. The integration of these advanced computational methods makes it possible to accurately predict stable and metastable phases of iron compounds under extreme conditions, providing invaluable data on the behavior of materials in the conditions of the Earth's core.
