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.
Bibliographical noteFunding Information:
This study was supported by the Global Research Laboratory Program of the Korea Ministry of Education, Science and Technology. Y. S. Yun is grateful for the support from the Third Stage of Brain Korea 21 Project in 2012. H.-S. Nam and P.-R. Cha acknowledge support from the Priority Research Centers Program through the National Research Foundation (NRF) (2009-0093814).
All Science Journal Classification (ASJC) codes
- Condensed Matter Physics
- Mechanics of Materials
- Metals and Alloys
- Materials Chemistry