ABSTRACT
Abstract ................................................................................................. 160 7.1 Introduction .................................................................................. 160 7.2 Theoretical Basis .......................................................................... 161 7.3 Modeling Technique .................................................................... 167 7.4 Simulation Results ....................................................................... 174 7.5 Conclusions .................................................................................. 178 Acknowledgment .................................................................................. 178 Keywords .............................................................................................. 178 References ............................................................................................. 179
A. V. SEVERYUKHIN1, O. YU. SEVERYUKHINA1,2, and A. V. VAKHRUSHEV1,2,*
1Institute of Mechanics, Ural Branch, Russian Academy of Sciences, Izhevsk, Russia
2Kalashnikov Izhevsk State Technical University, Izhevsk, Russia
*Corresponding author. E-mail: vakhrushev-a@yandex.ru
ABSTRACT
This chapter provides a physical basis and numerical methods of calculation of thermal conductivity of homogeneous nanosystems. Equations describing many-body potentials modified embedded atom method (MEAM), environment-dependent interatomic potential (EDIP), and so forth are considered. The features and differences of the interaction potentials used in molecular dynamics calculations are shown in the chapter. The temperature dependences of the heat conductivity coefficient for various types of materials are determined. Calculations of thermophysical characteristics of homogeneous nanosystems based on silicon and gold are performed. In this work, the formalism of Green-Kubo, which connects an autocorrelation function of a heat flux with a thermal conductivity, is used. The simulation was performed using the software package LAMMPS. The curves of the temperature dependence of the thermal conductivity coefficient for systems of various dimensions are presented. Comparison of the data, obtained with use of capacities of MEAM and EDIP, with experimental data is carried out. It is revealed that the shape of the curves and the values obtained in the simulation are in good agreement with experimental data. The nature of the curve of the temperature dependence of coefficient of thermal conductivity of gold corresponds to the submitted theoretical calculations for metals. This indicates the possibility of using the presented modeling techniques for predicting the thermophysical characteristics of various substances.
