Journal of Materials Research
- Journal of Materials Research October 2009 24 : pp 3121-3129
- Copyright © Materials Research Society 2009
- DOI: 10.1557/jmr.2009.0386 (About DOI)
- Published online by Cambridge University Press: January 2011
Articles
Reverse Monte Carlo structural model for a zirconium-based metallic glass incorporating fluctuation microscopy medium-range order data
Jinwoo Hwanga1 c1, Anna M. Clausen, Hongbo Cao and Paul M. Voylesa1
a1 Department of Materials Science and Engineering, University of Wisconsin, Madison, Wisconsin 53706-1595
Abstract
We used reverse Monte Carlo (RMC) modeling to simulate the atomic structure of a Zr-based bulk metallic glass (BMG), incorporating short-range structural data from the electron diffraction total reduced density function G(r) and medium-range structural data from fluctuation electron microscopy (FEM). Including the FEM data created within the model loosely ordered planar atomic arrangements covering regions ∼1 nm in diameter without degrading the agreement with G(r). RMC refinement against only G(r) produced no agreement with FEM. Improved simulations are needed to create fully realistic BMG structures, but these results show that including FEM in RMC further constrains the structure compared with G(r) data alone and that the FEM signal in real materials is likely to arise from pseudo-planar arrangements of atoms.
(Received May 08 2009)
(Accepted August 03 2009)
Key Words:
- Amorphous;
- Simulation;
- Transmission electron microscopy (TEM)
Correspondence:
c1 Address all correspondence to this author. e-mail: jhwang3@wisc.edu
