Molecular modeling of metal hydrides: 2. Calculation of lattice defect structures and energies utilizing the Embedded Atom Method

Thumbnail image of item number 1 in: 'Molecular modeling of metal hydrides: 2. Calculation of lattice defect structures and energies utilizing the Embedded Atom Method'.
Thumbnail image of item number 2 in: 'Molecular modeling of metal hydrides: 2. Calculation of lattice defect structures and energies utilizing the Embedded Atom Method'.
Thumbnail image of item number 3 in: 'Molecular modeling of metal hydrides: 2. Calculation of lattice defect structures and energies utilizing the Embedded Atom Method'.
Thumbnail image of item number 4 in: 'Molecular modeling of metal hydrides: 2. Calculation of lattice defect structures and energies utilizing the Embedded Atom Method'.
Showing 1-4 of 23 pages in this report.

PDF Version Also Available for Download.

Description

Lattice defect structures and energies for palladium, nickel and aluminum computed include: single vacancy, self-interstitial, intrinsic stacking fault, coherent twin boundary and (100), (110), and (111) free surfaces. The importance of considering lattice defects in obtaining an accurate Embedded Atom Method (EAM) description of real materials, and the application of the EAM to the computation of lattice defect structures for palladium, nickel and aluminium is discussed. The EAM functions developed in this study reproduce defect properties well and are suitable for future investigations of metal hydrides involving defect related structures. 24 refs., 6 tabs.

Physical Description

21 pages

Creation Information

Wolf, R.J. & Mansour, K.A. December 1, 1990.

Context

This report is part of the collection entitled: Office of Scientific & Technical Information Technical Reports and was provided by the UNT Libraries Government Documents Department to the UNT Digital Library, a digital repository hosted by the UNT Libraries. It has been viewed 56 times. More information about this report can be viewed below.

Who

People and organizations associated with either the creation of this report or its content.

Authors

Sponsor

Publisher

Provided By

UNT Libraries Government Documents Department

Serving as both a federal and a state depository library, the UNT Libraries Government Documents Department maintains millions of items in a variety of formats. The department is a member of the FDLP Content Partnerships Program and an Affiliated Archive of the National Archives.

About | Browse this Partner

Contact Us

Corrections Questions

What

Descriptive information to help identify this report. Follow the links below to find similar items on the Digital Library.

Description

Lattice defect structures and energies for palladium, nickel and aluminum computed include: single vacancy, self-interstitial, intrinsic stacking fault, coherent twin boundary and (100), (110), and (111) free surfaces. The importance of considering lattice defects in obtaining an accurate Embedded Atom Method (EAM) description of real materials, and the application of the EAM to the computation of lattice defect structures for palladium, nickel and aluminium is discussed. The EAM functions developed in this study reproduce defect properties well and are suitable for future investigations of metal hydrides involving defect related structures. 24 refs., 6 tabs.

Physical Description

21 pages

Notes

OSTI; NTIS; GPO Dep.

Language

Item Type

Identifier

Unique identifying numbers for this report in the Digital Library or other systems.

Collections

This report is part of the following collection of related materials.

Office of Scientific & Technical Information Technical Reports

Reports, articles and other documents harvested from the Office of Scientific and Technical Information.

Office of Scientific and Technical Information (OSTI) is the Department of Energy (DOE) office that collects, preserves, and disseminates DOE-sponsored research and development (R&D) results that are the outcomes of R&D projects or other funded activities at DOE labs and facilities nationwide and grantees at universities and other institutions.

About | Browse this Collection

What responsibilities do I have when using this report?

Digital Files

When

Dates and time periods associated with this report.

Creation Date

  • December 1, 1990

Added to The UNT Digital Library

  • July 5, 2018, 11:11 p.m.

Description Last Updated

  • May 15, 2019, 12:20 p.m.

Usage Statistics

When was this report last used?

Yesterday: 0
Past 30 days: 2
Total Uses: 56
More Statistics

Interact With This Report

Here are some suggestions for what to do next.

Start Reading

Thumbnail image of item number 1 in: 'Molecular modeling of metal hydrides: 2. Calculation of lattice defect structures and energies utilizing the Embedded Atom Method'.
Thumbnail image of item number 2 in: 'Molecular modeling of metal hydrides: 2. Calculation of lattice defect structures and energies utilizing the Embedded Atom Method'.
Thumbnail image of item number 3 in: 'Molecular modeling of metal hydrides: 2. Calculation of lattice defect structures and energies utilizing the Embedded Atom Method'.
Thumbnail image of item number 4 in: 'Molecular modeling of metal hydrides: 2. Calculation of lattice defect structures and energies utilizing the Embedded Atom Method'.

PDF Version Also Available for Download.

Citations, Rights, Re-Use

International Image Interoperability Framework

IIF Logo

We support the IIIF Presentation API

Links for Robots

Helpful links in machine-readable formats.

Archival Resource Key (ARK)

International Image Interoperability Framework (IIIF)

Metadata Formats

Images

URLs

Stats

Wolf, R.J. & Mansour, K.A. Molecular modeling of metal hydrides: 2. Calculation of lattice defect structures and energies utilizing the Embedded Atom Method, report, December 1, 1990; Aiken, South Carolina. (https://digital.library.unt.edu/ark:/67531/metadc1205296/: accessed July 16, 2024), University of North Texas Libraries, UNT Digital Library, https://digital.library.unt.edu; crediting UNT Libraries Government Documents Department.

Back to Top of Screen