- 标题
- 摘要
- 关键词
- 实验方案
- 产品
-
density functional
摘要： It was recently reported in experiments that at temperatures below 2500 K liquid nitrogen (N) remains molecular up to 120 GPa [Phys. Rev. Lett. 119, 235701 (2017)], which contradicts a liquid-liquid transition at 88 GPa and 2000 K predicted by PBE-GGA density functional. To clarify this, we perform extensive ?rst principles molecular dynamics using SCAN meta-GGA density functional, which captures the intermediate-range part of the van der Waals interaction better than PBE-GGA. It is found that SCAN gives more accurate bond energy and length of an isolated N2 molecule than PBE. SCAN, as well as PBE, is capable of reproducing the ?rst-order molecular-to-polymeric phase transition, but in contrast to PBE, it predicts a wider stability range for ?uid N2. The boundary of this range is 15 GPa higher than the one predicted with PBE, which is in closer agreement with experiments. In addition, SCAN predicts a higher amount of threefold coordinated atoms in the polymeric phase than PBE, which is expected from experiments in amorphous N. These improvements indicate that SCAN is more accurate than PBE in predicting the phase transition from molecular to polymeric ?uid N.
关键词： phase transition,density functional,molecular dynamics,SCAN meta-GGA,liquid nitrogen
更新于2025-09-23 15:21:01
-
Single-step formation of Cr 2 N nanoparticles by pulsed laser irradiation
摘要： Chromium nitride nanoparticles with mean diameter distribution between 0.8 nm and 30 nm were produced by laser irradiation of a chromium target immersed in liquid nitrogen. Cr was directly converted to chromium nitride nanoparticles according to selected-area electron diffraction analyses using the transmission electron microscopy technique. Crystalline nanoparticles mostly consist of Cr2N, which is commonly reported together with the conversion of Cr2N to CrN and the mixture of chromium oxides. In addition, there is no evidence of oxidation by storage or photodegradation of the nanoparticles in isopropyl alcohol suspensions. The intensity profile of small-angle X-ray scattering indicates that the geometrical shape of the nanoparticles is not spherical but cylindrical with aspect ratio (height-to-radius) of 0:35–0:05. UV-Vis absorption spectroscopy reveals the presence of surface plasmon absorption at the ultraviolet region at wavelengths of 350, 372, and 397 nm. First-principles calculations of density of states, dielectric function, and optical conductivity performed within the theoretical framework of density functional theory for Cr2N with a hexagonal structure corroborate the formation of surface plasmons.
关键词： transmission electron microscopy,liquid nitrogen,chromium nitride nanoparticles,density functional theory,laser irradiation,UV-Vis absorption spectroscopy
更新于2025-09-11 14:15:04