Publication Date

3-15-2019

Department

Ames Laboratory; Physics and Astronomy

Campus Units

Ames Laboratory, Physics and Astronomy

OSTI ID+

1506108

Report Number

IS-J 9925

DOI

10.1016/j.jallcom.2019.03.197

Journal Title

Journal of Alloys and Compounds

Volume Number

790

First Page

675

Last Page

682

Abstract

In recent years, some arguments about the existence of medium-range order (MRO) in the Zr-Rh system have been put forward. However, research on the structural features of the Zr-Rh binary alloy at the atomic level is still lacking. This study uses ab initio molecular dynamics simulations to systematically study the local structures of Zr77Rh23 from the liquid to the glassy states. Pair correlation function (PCF), coordination number (CN), Honeycutt–Anderson(HA) index, bond-angle distribution functions, and the Voronoi tessellation method are used to reveal a clear icosahedral-like configuration in the amorphous Zr77Rh23 alloy. It is noteworthy that the splitting in the second peak of the partial PDF implies the existence of a medium range order (MRO) in the Zr77Rh23 system. We obtain the local order in three-dimensional atomic density distributions by using a new atomistic cluster alignment (ACA) method. Interestingly, a Bergman-type MRO is observed in the glassy Zr77Rh23. Furthermore, the spatial distribution and connections of icosahedral-like clusters are shown to further demonstrate the MRO network. Our findings shed light on the nature of atomic local structures of amorphous Zr77Rh23 alloy and have important implications to understanding the formation of various MROs in metallic glasses.

DOE Contract Number(s)

61427815; 11374055; 18JC1411500; MOST-107-2112-M-979-001; AC02-07CH11358

Language

en

Department of Energy Subject Categories

36 MATERIALS SCIENCE

Publisher

Iowa State University Digital Repository, Ames IA (United States)

Available for download on Sunday, March 15, 2020

Share

COinS