Thermal expansion behavior of zeolites and AlPO4s

Abstract

Lattice dynamic calculations for zeolites and AlPO4s were performed at elevated temperatures to evaluate the thermal expansion behavior of these materials. This has led to the interesting prediction in advance of experiments that many zeolites and AlPO4s show a negative coefficient of expansion, which means a contraction of their cell volumes on heating. Recent experimental results support these predictions. The success that we had in predicting the expansion behavior of zeolites and AlPO4s gives a measure of the reliability of the model and demonstrates the potential of computer simulation techniques. © 1995 American Chemical Society.