Scientific article

Electronic structure and vibrational properties in disordered materials

Published inPhysica scripta, vol. 57, p. 64-68
Publication date1995

Selfconsistent band structure methods based on the LMTO method are developed and applied for calculations of free energy properties of structurally disordered materials. We study temperature variations of phonon related properties in some 3d, 4d and 5d metals of different structure, by the average scattering method, within the quasi-harmonic approximation. As shown earlier for 4d metals [4], the effect of vibrations on the electronic structure is well described by the average scattering around one single atom. Results for phonon moments and some temperature dependent properties like phase stability are presented for several metals showing polymorphism with temperature and at ordinary pressure. The role of electronic free energies for stabilizing the high temperature bcc phase in Ti and Zr metals and related alloys is analysed.

Citation (ISO format)
JARLBORG, Thomas N., MORONI, Elio Gabriele. Electronic structure and vibrational properties in disordered materials. In: Physica scripta, 1995, vol. 57, p. 64–68. doi: 10.1088/0031-8949/1995/T57/009
Main files (1)
Article (Published version)
ISSN of the journal0031-8949

Technical informations

Creation11/13/2017 2:12:00 PM
First validation11/13/2017 2:12:00 PM
Update time03/15/2023 2:19:56 AM
Status update03/15/2023 2:19:56 AM
Last indexation08/30/2023 5:12:41 PM
All rights reserved by Archive ouverte UNIGE and the University of GenevaunigeBlack