COMPUTER SIMULATION OF STRUCTURAL DEFECTS IN MONOCRYSTALLINE AND AMORPHOUS ALUMINUM


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Abstract

The paper covers the study of microscopic mechanisms of melting of metals and the structural relaxation of metallic glasses. Despite the extensive efforts and numerous important results obtained in this field, this task does not have a generally accepted final solution. One of the main issues is the microscopic nature of structural defects in metallic glasses – the nanosized regions, which are responsible for the evolution of their physical properties under the external influence.

The interstitialcy theory (IT) proposed by Granato provides the advanced interpretation of nature of such defects. The interstitialcy theory is based on the unique hypothesis of the interstitialcy mechanism for melting of metals and associates heat effects in the glass with the shear elasticity of a maternal crystal.

The experimental study and computer simulation of the diaelastic effect near the melting temperature Tm of crystalline aluminum provided a strong evidence of the avalanche generation of interstitial dumbbells near Tm. In this work, the authors carried out the computer simulation to check the presence of interstitial dumbbells (or similar atomic structures) in the solid glassy state produced in the result of melt- quench.

The computer simulation shows that the amorphous aluminum produced by rapid melt quenching contains a significant number of “defects” similar in their properties to the interstitial dumbbells in the crystalline state. Although these “defects” do not have any well-defined uniform topological structure, unlike the defects of crystal, and they can be exactly identified by their basic properties – high sensitivity to shear stresses and typical low/high-frequency peculiarities of the spectrum of the vibrational density of states of the “defective” atoms.

Using the methods of molecular dynamics and statics, it is shown that the solid non-crystalline aluminum contains the specific atomic configurations similar to the interstitial dumbbells in the crystalline state, which can be considered as the amorphous structure “defects”.

About the authors

E. V. Goncharova

Voronezh State Pedagogical University

Author for correspondence.
Email: goncharova.evg@mail.ru

postgraduate student of Chair of general physics, junior researcher of Laboratory “Physics of Non-Crystalline Materials”

Россия

R. A. Konchakov

Voronezh State Pedagogical University

Email: konchakov@mail.ru

PhD (Physics and Mathematics), Associate Professor, assistant professor of Chair of general physics, senior researcher of Laboratory “Physics of Non-Crystalline Materials”

Россия

A. S. Makarov

Voronezh State Pedagogical University

Email: a.s.makarov.vrn@gmail.com

PhD (Physics and Mathematics), assistant professor of Chair of general physics, senior researcher of Laboratory “Physics of Non-Crystalline Materials”

Россия

V. A. Khonik

Voronezh State Pedagogical University

Email: v.a.khonik@vspu.ac.ru

Doctor of Sciences (Physics and Mathematics), Professor, Head of Chair of general physics, chief researcher of Laboratory “Physics of Non-Crystalline Materials”

Россия

N. P. Kobelev

Institute for Solid State Physics, RAS

Email: kobelev@issp.ac.ru

PhD (Physics and Mathematics), senior researcher

Россия

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