Calculation of transport properties of liquid metals and their alloys via molecular dynamics

Persistent Link:
http://hdl.handle.net/10150/284305
Title:
Calculation of transport properties of liquid metals and their alloys via molecular dynamics
Author:
Cherne, Frank Joseph
Issue Date:
2000
Publisher:
The University of Arizona.
Rights:
Copyright © is held by the author. Digital access to this material is made possible by the University Libraries, University of Arizona. Further transmission, reproduction or presentation (such as public display or performance) of protected items is prohibited except with permission of the author.
Abstract:
The advanced casting modeler requires accurate viscosity and diffusivity data of liquid metals and their alloys. The present work discusses the use of equilibrium and non-equilibrium molecular dynamics techniques to obtain such data without having to rely on oversimplified phenomenological expressions or difficult and expensive experiments. Utilizing the embedded atom method (EAM), the viscosities and diffusivities for a series of equilibrium and non-equilibrium molecular dynamics simulations of nickel, aluminum, and nickel-aluminum alloys are presented. A critical comparison between the equilibrium and non-equilibrium methods is presented. Besides the transport properties, structural data for the liquids are also evaluated. EAM does a poor job of describing the transport properties of nickel-aluminum alloys, particularly near the equiatomic concentration. It has been suggested that charge transfer between nickel and aluminum atoms is responsible for the discrepancy between numerical calculations and available experimental data. A modified electronic distribution function has been developed to simulate the charge transfer associated with compound formation. The effects of such a "charge transfer" modification to the embedded atom method are evaluated. The results of these simulations indicate that the embedded atom method combined with molecular dynamics may be used as a method to predict reasonably the transport properties.
Type:
text; Dissertation-Reproduction (electronic)
Keywords:
Engineering, Metallurgy.; Engineering, Materials Science.
Degree Name:
Ph.D.
Degree Level:
doctoral
Degree Program:
Graduate College; Materials Science and Engineering
Degree Grantor:
University of Arizona
Advisor:
Deymier, Pierre A.

Full metadata record

DC FieldValue Language
dc.language.isoen_USen_US
dc.titleCalculation of transport properties of liquid metals and their alloys via molecular dynamicsen_US
dc.creatorCherne, Frank Josephen_US
dc.contributor.authorCherne, Frank Josephen_US
dc.date.issued2000en_US
dc.publisherThe University of Arizona.en_US
dc.rightsCopyright © is held by the author. Digital access to this material is made possible by the University Libraries, University of Arizona. Further transmission, reproduction or presentation (such as public display or performance) of protected items is prohibited except with permission of the author.en_US
dc.description.abstractThe advanced casting modeler requires accurate viscosity and diffusivity data of liquid metals and their alloys. The present work discusses the use of equilibrium and non-equilibrium molecular dynamics techniques to obtain such data without having to rely on oversimplified phenomenological expressions or difficult and expensive experiments. Utilizing the embedded atom method (EAM), the viscosities and diffusivities for a series of equilibrium and non-equilibrium molecular dynamics simulations of nickel, aluminum, and nickel-aluminum alloys are presented. A critical comparison between the equilibrium and non-equilibrium methods is presented. Besides the transport properties, structural data for the liquids are also evaluated. EAM does a poor job of describing the transport properties of nickel-aluminum alloys, particularly near the equiatomic concentration. It has been suggested that charge transfer between nickel and aluminum atoms is responsible for the discrepancy between numerical calculations and available experimental data. A modified electronic distribution function has been developed to simulate the charge transfer associated with compound formation. The effects of such a "charge transfer" modification to the embedded atom method are evaluated. The results of these simulations indicate that the embedded atom method combined with molecular dynamics may be used as a method to predict reasonably the transport properties.en_US
dc.typetexten_US
dc.typeDissertation-Reproduction (electronic)en_US
dc.subjectEngineering, Metallurgy.en_US
dc.subjectEngineering, Materials Science.en_US
thesis.degree.namePh.D.en_US
thesis.degree.leveldoctoralen_US
thesis.degree.disciplineGraduate Collegeen_US
thesis.degree.disciplineMaterials Science and Engineeringen_US
thesis.degree.grantorUniversity of Arizonaen_US
dc.contributor.advisorDeymier, Pierre A.en_US
dc.identifier.proquest9992138en_US
dc.identifier.bibrecord.b41175281en_US
All Items in UA Campus Repository are protected by copyright, with all rights reserved, unless otherwise indicated.