Microscopic Structural and Dynamical Properties of Amorphous Metallic Alloy $Ni_{33}Zr_{67}$ at the Temperature $T=300K$

TL;DR

This study uses molecular dynamics simulations to analyze the microscopic structural and dynamical properties of amorphous Ni-Zr alloy at 300K, comparing results with experimental data and providing theoretical insights into density fluctuation relaxation.

Contribution

It offers a detailed molecular dynamics analysis of Ni-Zr alloy's microscopic properties and interprets structural relaxation using the recurrent relation approach, aligning theory with experimental findings.

Findings

Theoretical scattering intensities agree with experimental data.

Structural relaxation is explained via the recurrent relation approach.

Simulation results match neutron and X-ray scattering experiments.

Abstract

We study the structural properties and the collective microscopic dynamics of atoms in the amorphous metallic alloy $Ni_{33}Zr_{67}$ at the temperature $T=300K$ by molecular dynamics simulations. The calculated equilibrium structural and dynamical characteristics are compared with the experimental data on neutron diffraction and on inelastic X-ray scattering. We present the interpretation of observed structural relaxation of the microscopic density fluctuations of particles for amorphous metallic alloy in the framework of the recurrent relation approach. The results of theoretical calculations of the intensity of scattering $I(k,\omega)$ for amorphous $Ni_{33}Zr_{67}$ are in a good agreement with the results of computer simulation as well as with the experimental data on inelastic X-ray scattering.