Elastic properties of NaXH₄(X = B, Al)

Abstract

Elastic properties of NaXH(4) (X = B, Al) have been studied by first-principles calculations using a projected augmented plane-wave approach. The calculated elastic constants compare favorably with experimental values. Our calculations show that the theoretically calculated elastic constants and bulk moduli have small values compared with those of typical metals and intermetallic compounds, which indicates that NaXH(4) (X = B, Al) are highly compressible. Comparison of bulk moduli B of different complex hydrides shows a correlation between B and the decomposition temperatures. Also, we calculated the elastic anisotropies and the Debye temperatures from the elastic constants.