Atomistic study on the difference in thermo-mechanical properties of metal glass and amorphous alloy

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To examine the fundamental characteristics of the geometric and mechanical structure of amorphous material on an atomic scale, molecular dynamics simulations for deformation process of a single-component atomic system are carried out under the constant-pressure condition. Voronoi polyhedron analysis and calculation of the radial distribution function and the mean square displacement are performed to study the transition of characteristic features of the atomic structure in the process. It is proven that the obtained quasi-stable atomic structures have a radial distribution with the second peak separated into two apexes and are almost the Voronoi polyhedron which contains more than 5 pentagonal planes. Strong correlation between the volume of the polyhedron and the first invariant of the stress is recognized and the atom which has the (0 0 12 0)-type polyhedron.