Jump to main content
Jump to site search
PLANNED MAINTENANCE Close the message box

Scheduled maintenance upgrade on Thursday 4th of May 2017 from 8.00am to 9.00am (BST).

During this time our websites will be offline temporarily. If you have any questions please use the feedback button on this page. We apologise for any inconvenience this might cause and thank you for your patience.



Atomistic modeling to investigate the favored composition for metallic glass formation in the Ca–Mg–Ni ternary system

Author affiliations

Abstract

A realistic interatomic potential was first constructed for the Ca–Mg–Ni system and then applied to Monte Carlo simulations to predict the favored composition for metallic glass formation in the ternary system. The simulations not only predict a hexagonal composition region, within which the Ca–Mg–Ni metallic glass formation is energetically favored, but also pinpoint an optimized sub-region within which the amorphization driving force, i.e. the energy difference between the solid solution and disordered phase, is larger than that outside. The simulations further reveal that the physical origin of glass formation is the solid solution collapsing when the solute atom exceeds the critical solid solubility. Further structural analysis indicates that the pentagonal bi-pyramids dominate in the optimized sub-region. The large atomic size difference between Ca, Mg and Ni extends the short-range landscape and facilitates the development of a hybridized packing model in the medium-range, and eventually enhancing the glass formation in the system. The predictions are well supported by the experimental observations reported so far, and could be of help for designing the ternary glass formation.

Graphical abstract: Atomistic modeling to investigate the favored composition for metallic glass formation in the Ca–Mg–Ni ternary system

Back to tab navigation
Please wait while Download options loads

Publication details

The article was received on 21 Jan 2017, accepted on 07 Apr 2017 and first published on 07 Apr 2017


Article type: Paper
DOI: 10.1039/C7CP00466D
Citation: Phys. Chem. Chem. Phys., 2017, Advance Article
  •   Request permissions

    Atomistic modeling to investigate the favored composition for metallic glass formation in the Ca–Mg–Ni ternary system

    S. Zhao, J. H. Li, S. M. An, S. N. Li and B. X. Liu, Phys. Chem. Chem. Phys., 2017, Advance Article , DOI: 10.1039/C7CP00466D

Search articles by author