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Molecular Dynamics Simulations of Supercooled Liquid Metals and Glasses

Published online by Cambridge University Press:  17 March 2011

Hyon-Jee Lee ,
Yue Qi ,
Alejandro Strachan ,
Tahir Cagin ,
William A. Goddard  and
William L. Johnson
Hyon-Jee Lee
Affiliation:
Materials Science Department, 138-78 California Institute of Technology, Pasadena, CA 91125, U.S.A.
Yue Qi
Affiliation:
Materials and Process Simulation Center, 139-74 California Institute of Technology, Pasadena, CA 91125, U.S.A.
Alejandro Strachan
Affiliation:
Materials and Process Simulation Center, 139-74 California Institute of Technology, Pasadena, CA 91125, U.S.A.
Tahir Cagin
Affiliation:
Materials and Process Simulation Center, 139-74 California Institute of Technology, Pasadena, CA 91125, U.S.A.
William A. Goddard
Affiliation:
Materials and Process Simulation Center, 139-74 California Institute of Technology, Pasadena, CA 91125, U.S.A.
William L. Johnson
Affiliation:
Materials Science Department, 138-78 California Institute of Technology, Pasadena, CA 91125, U.S.A.
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Abstract

The thermodynamic, transport and structural properties of a binary metallic glass former in solid, liquid, and glass phases were studied using molecular dynamics simulation. We used a model binary alloy system with a sufficient atomic size mismatch and observed a glass transition in a quenching process. The diffusivity and viscosity were calculated in the liquid state and the super-cooled liquid state. The smaller atom showed higher diffusivity and more configurational randomness compared to the larger atom. The viscosity increased abruptly around the glass transition temperature. The solvent/solute concentration effect on the glass transition was examined in terms of a packing fraction. We find that the glass forming ability increases with the packing fraction in the liquid state because the densely-packed material requires more time to rearrange and crystallize.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 644: Symposium L – Supercooled Liquid, Bulk Glassy and Nanocrystalline State of Alloys , 2000 , L2.3
Copyright
Copyright © Materials Research Society 2001

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