研究目的
To study the lattice thermal conductivity of Sb2Te3 using molecular dynamics simulations and to develop interatomic potential parameters for Sb2Te3.
研究成果
The study successfully calculates the lattice thermal conductivity of Sb2Te3 using molecular dynamics simulations, showing that the in-plane lattice thermal conductivity is higher than the cross-plane lattice thermal conductivity, consistent with the anisotropy of the elastic constants. The results serve as a foundation for developing interatomic potentials for alloys of Sb2Te3 and Bi2Te3.
研究不足
The study is limited by the use of two-body interatomic potentials, which may not fully capture the complexity of phonon interactions, especially for optical-phonon frequencies. Further refinement of the interatomic potentials, such as inclusion of many-body terms, could improve the accuracy of the phonon dispersion calculations.
1：Experimental Design and Method Selection:
The study employs molecular dynamics simulations to calculate the lattice thermal conductivity of Sb2Te
2：The interatomic potentials are fitted to reproduce total energy and elastic constants. Sample Selection and Data Sources:
The study uses Sb2Te3 as the sample, with interatomic potential parameters optimized using elastic constants calculated from first-principles.
3：List of Experimental Equipment and Materials:
The study uses LAMMPS program for molecular dynamics simulations, GULP program for optimizing interatomic potential parameters, and VASP program for first-principles calculations.
4：Experimental Procedures and Operational Workflow:
The study performs equilibrium molecular dynamics calculations using the Green-Kubo formula, with simulations conducted at various temperatures.
5：Data Analysis Methods:
The study analyzes the phonon density of states and phonon dispersion, and calculates the lattice thermal conductivity using the heat current autocorrelation function.
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