Molecular dynamics on a realistic model for a strong glass | |
Article | |
关键词: SHARP DIFFRACTION PEAK; NEUTRON-SCATTERING; VIBRATIONAL BEHAVIOR; AMORPHOUS SOLIDS; LOW-TEMPERATURE; HEAT-CAPACITY; ENERGY; B2O3; POTENTIALS; WAVES; | |
DOI : 10.1103/PhysRevB.53.6215 | |
来源: SCIE |
【 摘 要 】
Thermal motions in a microscopic model for a strong glass (B2O3) are studied by means of computer molecular dynamics simulations. A decomposition of the atomic dynamics in terms of normal modes allows the separation of the truly harmonic components of the generalized frequency distributions. This enables us to discuss a number of magnitudes relevant to current issues on glassy dynamics on quantitative grounds. In particular, the microscopic origin of quantities such as the atomic mean-square displacements, the characterization of mode eigenvectors associated with well-defined spectral features, or the origin of the low-frequency peak appearing in the S(Q,omega) dynamic structure factor, are analyzed in some detail.
【 授权许可】
Free