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ABSTRACT. ron scattering law data of ZrH2 in the ε phase (FCT crystal structure). The purpose of the present work is to validate our computational method and to compare calculated phonon d. nsity of states (phonon DOS) with ENDF/B-VIII.0 nuclear data evaluation. The phonon DOS is the fund.
13 kwi 2020 · Here, we indicate that the anharmonic phonon-phonon coupling effects can accurately describe the anomalously large macroscopic diffusion coefficients in the bcc phase of IVB metals and therefore yield understanding on the underlying mechanism for diffusion in these phases.
1 paź 2021 · In the phonon expansion based model to calculate the TSL data (Squires, 2012), the basic input parameters are phonon density of states (DOS), also called the phonon spectrum, which reflects the lattice structure properties and chemical bindings of the scattering material.
25 maj 2024 · Abstract. The paper presents analysis of precision of a phonon-based free energy calculation technique (Temperature Dependent Effective Potential method) in comparison with the thermodynamic integration method within classical molecular dynamics.
The phonon dispersion curves, phonon density of states and thermodynamic properties of ZrX2 (X= H, D, T) compounds were evaluated based on frozen phonon method. Both the Raman and infrared active vibrational modes of ZrX2 at Γ-point were analyzed which showed significant isotopic effect on ZrX2 compounds.
22 wrz 2024 · Localized states are indicated by peaks in the phonon density of states (DOS) that correspond to the flat regions in the phonon dispersion curve. The contribution of different atoms to the phonon DOS is dependent on their mass; heavier atoms contribute to lower frequency modes, while lighter atoms contribute to higher frequency modes.
30 mar 2015 · The thermal conductivity of zirconium and tungsten above 500 K is calculated with atomistic simulations using a combination of empirical potentials molecular dynamics and density functional theory calculations.
