Using atomistic computer simulations to analyze x-ray diffraction data from metallic glasses

TitleUsing atomistic computer simulations to analyze x-ray diffraction data from metallic glasses
Publication TypeJournal Article
Year of Publication2007
AuthorsMendelev MI, Sordelet DJ, Kramer MJ
Journal TitleJournal of Applied Physics
Volume102
Pages043501
Date PublishedAug
Type of ArticleArticle
ISBN Number0021-8979
Accession NumberISI:000249156200019
Keywordsalloys, CREATION, LIQUIDS, MODELS, powder diffraction, REVERSE MONTE-CARLO
Abstract

We propose a method of using atomistic computer simulations to obtain partial pair correlation functions from wide angle diffraction experiments with metallic liquids and their glasses. In this method, a model is first created using a semiempirical interatomic potential and then an additional atomic force is added to improve the agreement with experimental diffraction data. To illustrate this approach, the structure of an amorphous Cu64.5Zr35.5 alloy is highlighted, where we present the results for the semiempirical many-body potential and fitting to x-ray diffraction data. While only x-ray diffraction data were used in the present work, the method can be easily adapted to the case when there are also data from neutron diffraction or even in combination. Moreover, this method can be employed in the case of multicomponent systems when the data of several diffraction experiments can be combined.

DOI10.1063/1.2769157
Alternate JournalJ. Appl. Phys.