Modeling of thermal conductivity of Si in the range from the normal to near-critical conditions

Abstract

In a wide temperature range, including the semiconductor-metal phase transition region and the near-critical region, the results of modeling the silicon phonon thermal conductivity are presented. Since the transfer of thermal energy is carried out by phonons and free charge carriers, it is necessary to take into account both the contribution of phonons and electrons in the total thermal conductivity. In contrast to metals, heat transfer in silicon in the solid state is determined by phonon thermal conductivity. Although the contribution of the electronic component to the total thermal conductivity increases with increasing temperature, the inclusion of phonon thermal conductivity is of particular importance in liquid silicon. At higher temperatures, phonon thermal conductivity plays an important role in the modeling of the mechanisms of interaction of pulsed laser radiation with silicon in the framework of the two-temperature continuum model. Obtaining the temperature dependence of phonon thermal conductivity in such a wide temperature range from experiment is problematic. In this work, phonon thermal conductivity was obtained in the range 300 ≤ T ≤ 6500 K from molecular dynamics simulation using the KIHS potential.

Atomistic modeling of the properties of gold in the region of phase transitions of the first order

“…The scenarios for setting up computational experiments to determine the thermophysical characteristics of gold are in many ways similar to the setting and atomistic modeling used in [12,[18][19][20][21][22][23][26][27][28].…”

“…The traditional experimental approach to determining the properties of materials has a number of limitations, primarily in the range of measurement conditions, especially in the melting region. Because of this, it is important to use theoretical approaches [11][12][13][14][15][16][17][18][19][20][21][22][23][24][25][26][27][28] to determine the properties of the materials under study, the main tool of which is the molecular dynamics method (MDM).…”

Bilayer MSe2 (M = Zr, Hf, Mo, W) performance as a hopeful thermoelectric materials

“…To evaluate the transport coefficients of the 2DBL-MSe 2 (M = Mo, W, Hf, Zr) structure, we integrated the relaxation times obtained from the single parabolic band (SPB) model with a semiclassical approach within the context of linearized Boltzmann transport theory [19,29] . Consequently, the generalized Fermi integrals are given by the following expressions [7,29,31] :…”