Journal
METALS AND MATERIALS INTERNATIONAL
Volume 20, Issue 1, Pages 105-111Publisher
KOREAN INST METALS MATERIALS
DOI: 10.1007/s12540-013-6013-z
Keywords
computer simulation; glasses; metals; ordering; crystallization
Funding
- Global Research Laboratory Program of the Korea Ministry of Education, Science and Technology
- Third Stage of Brain Korea 21 Project
- Priority Research Centers Program through the National Research Foundation (NRF) [2009-0093814]
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Atomic size differences between constituting elements and the heat of mixing are key factors in designing a metallic glass system. In this study, the effects of atomic size differences and the heat of mixing on the glass-forming ability and the local structure of metallic glasses were studied via molecular dynamic simulations of an ideal system known as the Lennard-Jones embedded-atom method model. The atomic size difference and the heat of mixing of the system were varied by means of the Lennard-Jones parameters. The glass transition behavior was characterized based on the chemical short-range order and by a Voronoi analysis. Our simulations lead to optimized windows of atomic size differences and heat of mixing parameters for metallic glass-forming of the model system. Both a greater negative heat of mixing and a larger atomic size difference are necessary for the enhancement of the glass-forming ability.
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