Crystal anharmonicity in Li(H,D) and Na(H,D) systems

Abstract

The reliability of a recently developed potential model is tested by extending the study to various anharmonic properties, e.g., third and fourth-order elastic constants, Griineisen parameters, and the pressure derivatives of second-order elastic constants of hydrides and deuterides of lithium and sodium. A comparison of the calculated properties with the limited experimental results and other theoretical estimates gives an indication of the applicability of the derived potential in thc study of crystal anharmonicity. However, the need for further experimental data is stressed in order to judge clearly the reliability of the present calculations for all the compounds.

LDA or GGA? A combined experimental inelastic neutron scattering and ab initio lattice dynamics study of alkali metal hydrides

“…The calculations were carried out in the static approximation, and so neglected zero-point contributions. Islam et al [18] used their potential to calculate elastic constants for lithium and sodium hydrides and deuterides and their pressure and temperature dependence [19]. Experimental and theoretical work on Li, Na and K hydrides has been reviewed [20].…”

Construction of High‐Nuclear CuxSy Nanocrystalline Catalyst from High‐Nuclear Copper Cluster

“…Cu x S y of 4 h exhibit more excellent recycle stability than the CuS nanodisks derived from a macrocyclic precursor, the catalytic activity of which reached about 80% after five times. [47] To further confirm the stability of the Cu x S y of 4 h catalyst, the SEM images after the first cycle catalytic measurement are shown in Figure S3. It is clearly that the Cu x S y of 4 h catalyst still maintained the snowflake structure after the degradation measurement.…”