Lattice dynamics for isochorically heated metals: A model study

Abstract

The electron-excitation induced bond strength variations in metals have been predicted from density-functional theory calculations and observed experimentally, while the microscopic mechanism has yet to be elucidated. Here, we present a minimal model that reproduces the phonon hardening and softening for fcc- and bcc-structured metals as a result of the electron thermal excitation. We explain why the phonon mode softens at the N point for bcc-structured metals.

5 pages, 2 figures

References in corpus (4)

• Advanced capabilities for materials modelling with Quantum ESPRESSO
• Ab initio Exchange-Correlation Free Energy of the Uniform Electron Gas at Warm Dense Matter Conditions
• Thermalization in simple metals: The role of electron-phonon and phonon-phonon scatterings
• Equation of state, phonons, and lattice stability of ultra-fast warm dense matter

Cited by in corpus (3)

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