分子動力学法による単元系アモルファス金属の微視的空間構造と内部応力の評価

概要

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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 the melting-rapid quenching process of a single-component atomic system are carried out under the constant-pressure condition. The interatomic interaction is assumed to be described by the FS-potential for α-Fe, which is a many-body potential, and reproduces a bcc crystal. 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 is subjected to high hydrostatic pressure of up to 30 GP_a.
社団法人日本機械学会の論文
1996-03-25