Atomic structure of Cu60Ti20Zr20 metallic glass under high pressures

Celtek, M.

doi:10.1016/j.intermet.2022.107493

Cited by 8 publications

(1 citation statement)

References 61 publications

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“…In the next step, some numerical integration algorithms are used to predict where the atoms will be placed in phase space in the subsequent step. In the final step, a series of measurements are made on the model system in equilibrium to obtain thermodynamic, dynamic, and structural properties [18,19].…”

Section: Introductionmentioning

confidence: 99%

Investigation of the Phase Mechanism Behaviors of Fe-Cr-Ni alloy by Molecular Dynamics Simulation

DUMAN,

ÇELİK

2023

Gazi University Journal of Science

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In the presented study, Fe-Cr-Ni ternary alloy system, which is classified as medium entropy alloys, was modelled using molecular dynamics (MD) simulation method. Model system was built at specific concentration ratios in accordance with the crystal lattice structures in the phase diagrams. The potential energy function based on the Grujicic-Zhou (GZ) type embedded atom method (EAM) was chosen as the potential function suitable for the system. The phase transformation mechanisms of the model system were investigated by applying heating-cooling processes on the most stable structures. In these processes, thermodynamic parameters such as temperature, volume, potential energy and density were calculated. In addition, the phase transformation mechanism and structural properties were analysed using radial distribution functions (RDF). Three-dimensional pictures of MD cells and the number of crystal structures were obtained using the visualization and analysis software via the atomic positions obtained during the transformations. In all these processes, the results obtained by the MD calculation method were interpreted and compared with the experimental data

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Section: Introductionmentioning

confidence: 99%