2 results about "Partial charge" patented technology

This invention discloses a method and system for screening high-performance layered nitride thermoelectric materials, comprising: obtaining a series of crystal structures of initial layered nitrides; performing magnetic tests on the materials using first-principles calculations to select non-magnetic materials; optimizing the structure of non-magnetic materials, and after calculation convergence, performing static calculations and electronic band structure calculations to select materials with a band gap range of 0.1~3 eV and high band structure degeneracy; calculating the partial charge density of the materials to determine whether there is a two-dimensional electron gas, i.e., alternating conductive and insulating layers; determining stability by performing phonon spectrum and molecular dynamics simulations on the materials to select materials with no imaginary frequencies in the phonon spectrum and stable dynamics; calculating the thermal transport properties of the materials, obtaining the lattice thermal conductivity and Green'sson parameters, and searching for materials with strong anharmonicity; and finally performing electrical transport calculations to obtain the ZT value of the materials.

This invention discloses a Ga-Mn dual-doped pyrochlore-type La₂Zr₂O₇ low-temperature ceramic electrolyte and a fuel cell. The low-temperature ceramic electrolyte has a single-phase pyrochlore structure and the chemical formula La. 2‑ x Ga x Zr 2‑x Mn x O 7‑δ Where 0.2≤x≤0.6; Ga is Ga 3+ The form replaces part of the La bit, Mn with Mn 2+ / Mn 3+ / Mn 4+ By substituting some Zr sites, co-doping induces oxygen vacancy enrichment and modulates local charge distribution, thereby promoting oxide ion transport. The optimized composition of this invention, La... 1.6 Ga 0.4 Zr 1.6 Mn 0.4 O 7‑δ The ionic conductivity reaches 0.28 S·cm at 550 °C. ‑1 The activation energy was reduced to 0.678 eV; a single cell constructed using this electrolyte achieved 1171 mW·cm⁻¹ at 550 °C. ‑2 The peak power density is reduced to 0.37 Ω; the present invention realizes rapid oxide ion transport of La2Zr2O7-based electrolyte under medium and low temperature conditions, which can be used in high-performance solid oxide fuel cells.