Predicting thermal expansion in framework compounds using a charge interaction index
Xin Chen, Qilong Gao, Kaiyue Zhao, Yongqiang Qiao, Andrea Sanson, Qiang Sun, Juan Guo, Shogo Kawaguchi, Erjun Liang, Jun Chen
Abstract
, with the maximum CII value, displays positive thermal expansion. This work establishes a simple and effective strategy to engineer thermal expansion properties in open-framework materials through the CII idea.
Topics & Concepts
Thermal expansionIndex (typography)Charge (physics)ThermalComputer scienceThermodynamicsPhysicsQuantum mechanicsWorld Wide WebThermal and Kinetic AnalysisMachine Learning in Materials ScienceThermal Expansion and Ionic Conductivity