The glass-forming ability of model metal-metalloid alloys

The Journal of Chemical Physics
Kai ZhangCorey S O'Hern

Abstract

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 σS/σL and number fraction xS of the metalloid species. We show that the regime in the space of σS/σL and xS 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.

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Oct 5, 2013·The Journal of Chemical Physics·Kai ZhangCorey S O'Hern
Apr 15, 2014·Nature Materials·Shiyan DingJan Schroers
Oct 15, 2014·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Kai ZhangCorey S O'Hern

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Citations

Jul 28, 2016·The Journal of Chemical Physics·Ujjwal Kumar NandiSarika Maitra Bhattacharyya
Jul 12, 2017·The Journal of Physical Chemistry Letters·Y T SunW H Wang
May 21, 2015·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Jeongmin Kim, Bong June Sung
Sep 14, 2017·ACS Combinatorial Science·Yanglin LiJan Schroers

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