The phonon dispersion relations of crystalline solids play an important role in determining the mechanical and thermal properties of materials.The phonon dispersion relation,as well as the vibrational density of state...The phonon dispersion relations of crystalline solids play an important role in determining the mechanical and thermal properties of materials.The phonon dispersion relation,as well as the vibrational density of states,is also often used as an indicator of variation of lattice thermal conductivity with the external stress,defects,etc.In this study,a simple and fast tool is proposed to acquire the phonon dispersion relation of crystalline solids based on the LAMMPS package.The theoretical details for the calculation of the phonon dispersion relation are derived mathematically and the computational flow chart is present.The tool is first used to calculate the phonon dispersion relation of graphene with two atoms in the unit cell.Then,the phonon dispersions corresponding to several potentials or force fields,which are commonly used in the LAMMPS package to modeling the graphene,are obtained to compare with that from the DFT calculation.They are further extended to evaluate the accuracy of the used potentials before the molecular dynamics simulation.The tool is also used to calculate the phonon dispersion relation of superlattice structures that contains more than one hundred of atoms in the unit cell,which predicts the phonon band gaps along the cross-plane direction.Since the phonon dispersion relation plays an important role in the physical properties of condensed matter,the proposed tool for the calculation of the phonon dispersion relation is of great significance for predicting and explaining the mechanical and thermal properties of crystalline solids.展开更多
The phonon dispersion relations of three kinds of 4 A carbon nanotubes are calculated by using the density functional perturbation theory. It is found that the frequencies of some phonon modes are very sensitive to th...The phonon dispersion relations of three kinds of 4 A carbon nanotubes are calculated by using the density functional perturbation theory. It is found that the frequencies of some phonon modes are very sensitive to the smearing width used in the calculations, and eventually become negative at low electronic temperature. Moreover, two kinds of soft modes are identified for the （5,0） tube which are quite different from those reported previously. Our results suggest that the （5,0） tube remains metallic at very low temperature, instead of the metallie-semiconducting transition claimed before.展开更多
基金Project supported by the National Key R&D Program of China (Grant No. 2017YFB0406000)the Southeast University “Zhongying Young Scholars”Project
文摘The phonon dispersion relations of crystalline solids play an important role in determining the mechanical and thermal properties of materials.The phonon dispersion relation,as well as the vibrational density of states,is also often used as an indicator of variation of lattice thermal conductivity with the external stress,defects,etc.In this study,a simple and fast tool is proposed to acquire the phonon dispersion relation of crystalline solids based on the LAMMPS package.The theoretical details for the calculation of the phonon dispersion relation are derived mathematically and the computational flow chart is present.The tool is first used to calculate the phonon dispersion relation of graphene with two atoms in the unit cell.Then,the phonon dispersions corresponding to several potentials or force fields,which are commonly used in the LAMMPS package to modeling the graphene,are obtained to compare with that from the DFT calculation.They are further extended to evaluate the accuracy of the used potentials before the molecular dynamics simulation.The tool is also used to calculate the phonon dispersion relation of superlattice structures that contains more than one hundred of atoms in the unit cell,which predicts the phonon band gaps along the cross-plane direction.Since the phonon dispersion relation plays an important role in the physical properties of condensed matter,the proposed tool for the calculation of the phonon dispersion relation is of great significance for predicting and explaining the mechanical and thermal properties of crystalline solids.
基金Project supported by the National Natural Science Foundation of China (Grant No. 10504025)the National Key Basic Research Program of China (Grant No. 2007CB607501)the Natural Science Foundation for Distinguished Young Scholars of Hubei Province, China
文摘The phonon dispersion relations of three kinds of 4 A carbon nanotubes are calculated by using the density functional perturbation theory. It is found that the frequencies of some phonon modes are very sensitive to the smearing width used in the calculations, and eventually become negative at low electronic temperature. Moreover, two kinds of soft modes are identified for the （5,0） tube which are quite different from those reported previously. Our results suggest that the （5,0） tube remains metallic at very low temperature, instead of the metallie-semiconducting transition claimed before.
