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Vibrational Entropy in Crystalline Solids by XY Wu is a document available to read on EtoBox.

This article explores the vibrational entropy of crystalline solids using information theory and ab initio molecular dynamics (AIMD) simulations. The authors develop a method to calculate entropy by considering atomic displacement covariances, demonstrating its effectiveness on body-centered cubic sodium and face-centered cubic aluminum, with results aligning well with experimental data. The approach is also applicable to complex solids and cases where traditional methods fail, such as the HCP/BCC transitio

Author

XY Wu

Language

EN