2014/01/20 by Takuma Shiga, Takuma Hori, Junichiro Shiomi
Earth and Planetary Sciences · Materials Science · Mathematics · Physics and Astronomy · #Advanced Thermoelectric Materials and Devices #Alloy #Condensed matter physics #Effective mass (spring–mass system) #High-pressure geophysics and materials #Lattice (music) #Materials science #Mathematics #Perturbation (astronomy) #Phonon #Phonon scattering #Physics #Quantum mechanics #Scattering #Sign (mathematics) #Thermal #Thermal conductivity #Thermal properties of materials #Thermodynamics #cond-mat.mtrl-sci #physics.comp-ph
paper · pdf · doi:10.7567/jjap.53.021802
published as Japanese Journal of Applied Physics 53, 021802(1-6) (2014)
openalex publication_date 2014/01/20 · arxiv created 2015/06/08 · arxiv updated 2015/06/09 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
We have investigated the effect of mass contrast on alloy phonon scattering in mass-substituted Lennard-Jones crystals. By calculating the mass-difference phonon scattering rate using a modal analysis method based on molecular dynamics, we have identified the applicability and limits of the widely used mass-difference perturbation model in terms of the magnitude and sign of the mass difference. The result of a phonon-mode-dependent analysis reveals that the critical phonon frequency, above which the mass-difference perturbation theory fails, decreases with increasing magnitude of the mass difference independently of its sign. This gives rise to a critical mass contrast, above which the mass-difference perturbation model noticeably underestimates the lattice thermal conductivity.