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What is First-Principles Calculation of The Thermal Properties of Silver about?

The thermal properties of silver are calculated within the quasiharmonic approximation, by using phonon dispersions from density-functional perturbation theory. The resulting free energy provides predictions for the temperature dependence of various quantities such as the equilibrium lattice parameter, the bulk modulus, and the heat capacity. As a by-product, we " calculate phonon frequency and Gruneisen parameter dispersion curves which are also in good agreement with experiment.

Author

Vivek Ranjan

Language

EN