RDF and coordination number plots of CuNi crystal after 10 ps equilibration at 2600 K
These plots together describe a system with strong short-range atomic correlations (clear first peak in RDF) and diminishing order beyond a few angstroms, typical of liquids, glasses, or disordered crystalline systems.
We see that there is only a significant peak just above 2 Å, matching up with the of Cu and Ni (and more precisely, the typical nearest-neighbor distance).
is a post about running molecular dynamics simulations to study how a Cu-Zr alloy forms a metallic glass. The author uses a 64% Cu and 36% Zr composition, an (10,10,10) supercell, and the orb-v3-direct-20-omat calculator to push speed and scale. The workflow includes equilibrating a melted alloy at high temperature, then rapid quenching from 2000 K to 300 K at various rates to compare glass formation versus crystallization. The write-up explains key concepts like what glass is in atomic terms, the difference between crystalline order and amorphous structure, and how RDF and coordination numbers help analyze results. It also notes the challenges of achieving crystallization in MD due to time scales and suggests exploring different cooling rates and compositions in future runs. The post includes example data and 3D visualization references to support the findings.
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