Predicting thermal expansion in framework compounds using a charge interaction index.

ABSTRACT: The precise regulation of thermal expansion is a crucial and challenging topic with significant industrial and technological implications. We propose a charge interaction index (CII) to relate thermal expansion to chemical composition. Using A₂M₃O₁₂ compounds as a case study, we show the validity of this parameter through experimental verification. Through first principles calculations, the charge density, potential well curves, and Grüneisen parameters of A₂Mo₃O₁₂ (where A = Al, Sc, and Y) were extracted. These calculations revealed that the CII value correlates strongly with the transverse thermal vibrations of bridging O atoms and, in turn, the low-frequency phonon modes possessing negative Grüneisen parameters. Three rep

SUBMITTER: Chen X 

PROVIDER: S-EPMC12355600 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature