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Abstract

Lattice defects such as vacancies, voids, or dislocations are inevitably present in any material of technological interest. Such defects break the crystal structures’ symmetric which makes the analysis using lattice dynamics methods challenging. Non-equilibrium molecular dynamics (NEMD) simulations are conducted to investigate how mono-atomic vacancies and nano-voids influence the lattice thermal conductivity of silicon. To develop a fundamental understanding of these observations, the spectral energy densities (SED) for all phonon branches obtained from 2D Fourier transformation of the atomic trajectories are analyzed, which demonstrates the feasibility of using MD to evaluate thermal transport in defected non-metal materials.