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Investigation of bonding within ab initio models of GeAsSe glasses

Date

Authors

Opletal, G

Wang, Rongping

Russo, Salvy P

Publisher

Elsevier

Abstract

A study is presented into the structural details of ab initio molecular dynamics simulations of GeAsSe chalcogenide glasses with ideal stoichiometry over a range of mean coordination numbers (MCN). The structural variability dependence upon initial starti

Keywords

Keywords: Ab initio models; Ab initio molecular dynamics simulation; Bonding environment; Chalcogenide glass; Mean coordination numbers; Structural details; Structural variability; Molecular dynamics; Stoichiometry; Glass

URI

http://hdl.handle.net/1885/74487

Collections

ANU Research Publications

Source

Chemical Physics Letters

Type

Journal article

DOI

10.1016/j.cplett.2013.05.025

Restricted until

2037-12-31

Downloads

File

Description

01_Opletal_Investigation_of_bonding_2013.pdf (520.07 KB)