skip to main content

Title: The glass-forming ability of model metal-metalloid alloys

Bulk metallic glasses (BMGs) are amorphous alloys with desirable mechanical properties and processing capabilities. To date, the design of new BMGs has largely employed empirical rules and trial-and-error experimental approaches. Ab initio computational methods are currently prohibitively slow to be practically used in searching the vast space of possible atomic combinations for bulk glass formers. Here, we perform molecular dynamics simulations of a coarse-grained, anisotropic potential, which mimics interatomic covalent bonding, to measure the critical cooling rates for metal-metalloid alloys as a function of the atomic size ratio σ{sub S}/σ{sub L} and number fraction x{sub S} of the metalloid species. We show that the regime in the space of σ{sub S}/σ{sub L} and x{sub S} where well-mixed, optimal glass formers occur for patchy and LJ particle mixtures, coincides with that for experimentally observed metal-metalloid glass formers. Thus, our simple computational model provides the capability to perform combinatorial searches to identify novel glass-forming alloys.
Authors:
; ;  [1] ;  [2] ;  [3] ;  [2] ;  [1] ;  [2] ;  [2] ;  [2]
  1. Department of Mechanical Engineering and Materials Science, Yale University, New Haven, Connecticut 06520 (United States)
  2. (United States)
  3. Department of Physics and Benjamin Levich Institute, The City College of the City University of New York, New York, New York 10031 (United States)
Publication Date:
OSTI Identifier:
22415511
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 10; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ALLOYS; AMORPHOUS STATE; ANISOTROPY; BONDING; COMPUTERIZED SIMULATION; COVALENCE; MECHANICAL PROPERTIES; METALLIC GLASSES; METALS; MIXTURES; MOLECULAR DYNAMICS METHOD; POTENTIALS; SEMIMETALS