研究目的
Investigating the roles of symmetry and dimensionality in defining lattice dynamics and thermal conductivity in single chain and bulk electride Ba3N and Ba3NX (X = Sb,Bi).
研究成果
The study reveals that symmetry and dimensionality critically influence lattice dynamics and thermal conductivity in Ba3N-derived materials. Chiral phonons in 1D chains obey new symmetry-based scattering rules that limit thermal resistance, while weak chain coupling in bulk materials breaks these rules, leading to lower thermal conductivity. Intercalation of large atoms reduces volume but also thermal conductivity, highlighting a complex interplay between structure and scattering.
研究不足
The study is computational and relies on theoretical models which may not fully capture all experimental conditions. The effects of defects and impurities are not extensively covered.
