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】

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