Impact of Scattering on Phonon Behavior of Alloys
arXiv:2008.02652
Abstract
The lattice dynamics of Cu3Au, Ni70Pt30, Pd90Fe10, and Pd96Fe04 intermetallic is studied using the DFT calculations. We calculated the phonon dispersions and phonon densities of states along two high symmetry paths of the Brillouin zone by Weighted Dynamical Matrix (WDM) approach. We also compared the results with the supercell approach and inelastic neutron scattering. Furthermore, we calculated the impact of mass and force-constant fluctuations on the Cu3Au and made a comparison with both WDM and supercell approaches results. The averaged first Nearest Neighbor (1NN) force constants between various pairs of atoms in these intermetallic structures are obtained from the WDM approach.
arXiv admin note: substantial text overlap with arXiv:2008.00661
References in corpus (5)
- Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
- Unfolding first-principles band structures
- Mode-decomposition based on crystallographic symmetry in the band-unfolding method
- Phonon Dispersion Calculation for Binary Alloys Using WDM Approach
- Vibrational Entropy Investigation in High Entropy Alloys