Collective excitations and viscosity in liquid Bi

Area of Science:

• Condensed matter physics
• Computational materials science

Background:

• Understanding the dynamical properties of liquid metals is crucial for materials science.
• Previous studies often relied on experimental data or simplified models.

Purpose of the Study:

• To analyze the dynamical structure factors and collective modes of liquid bismuth using advanced simulations.
• To evaluate the accuracy of density functional/molecular dynamics simulations for predicting material properties.

Main Methods:

• Performed extensive density functional/molecular dynamics simulations.
• Simulated liquid bismuth at temperatures ranging from 573 K to 1023 K.
• Analyzed dynamical structure factors, collective mode dispersion, power spectrum, viscosity, and sound velocity.

Main Results:

• Obtained detailed information on dynamical structure factors and collective mode dispersion.
• Calculated related properties including power spectrum, viscosity, and sound velocity.
• Achieved excellent agreement with existing inelastic scattering data and prior simulations.

Conclusions:

• Density functional/molecular dynamics simulations are highly effective for studying liquid metals.
• This simulation approach provides reliable dynamical information without empirical fitting.
• The method is suitable for investigating material properties even at long wavelengths.