Prediction of Gadolinium Polynitrides at High Pressures as High-Energy-Density Materials.

ABSTRACT: Pressure-induced nitrogen-rich compounds hold significant application prospects in high-energy-density materials. Utilizing first-principles calculations and swarm-intelligence structure search methods, we have identified ten new types of Gd-N compounds with different configurations, such as one-dimensional N-chains composed of N₆ rings or N₈ rings, and two-dimensional N-layers constructed of N₁₄ rings, N₁₈ rings, or N₁₈ + N₆ rings. Moreover, the predicted Gd-N compounds exhibit different magnetic properties, and a magnetic phase diagram is constructed in the pressure range of 0 to 200 GPa. Remarkably, the volumetric energy density (11.58-17.79 kJ/cm³) of Gd polynitrides with high nitrogen content, including P<

SUBMITTER: Yang Y 

PROVIDER: S-EPMC11819825 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature