Impurity effects on bonding charge in Ni{sub 3}Al

PDF Version Also Available for Download.

Description

We have studied the effect of B and H on the charge density in Ni{sub 3}Al employing first-principles electronic structure calculations based on the FLMTO method. The changes in the electronic structure induced by B result from hybridization of d states of the nearest neighbor Ni atoms with adjacent B-{ital PP} states. Thus, boron prefers to occupy Ni-rich octahedral interstices [X(7)]. Boron greatly enhances the intraplanar metallic bonding between the Ni atoms, enhances the interplanar bonding between the NiAl layers in [001] direction, and reduces the bonding-charge directionality near the Ni(3) atoms. It is concluded that B acts to increase ... continued below

Physical Description

12 p.

Creation Information

Sun, Sheng N.; Kioussis, N.; Lim, Say-Peng; Gonis, A. & Gourdin, W. May 14, 1996.

Context

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

Who

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

Authors

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.

Contact Us

What

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

Description

We have studied the effect of B and H on the charge density in Ni{sub 3}Al employing first-principles electronic structure calculations based on the FLMTO method. The changes in the electronic structure induced by B result from hybridization of d states of the nearest neighbor Ni atoms with adjacent B-{ital PP} states. Thus, boron prefers to occupy Ni-rich octahedral interstices [X(7)]. Boron greatly enhances the intraplanar metallic bonding between the Ni atoms, enhances the interplanar bonding between the NiAl layers in [001] direction, and reduces the bonding-charge directionality near the Ni(3) atoms. It is concluded that B acts to increase crystal cohesion. Hydrogen enhances the bonding-charge directionality near Ni(3) atoms and has virtually no interstitial charge enhancement, suggesting that H does not promote local cohesion. When both B and H are present, the dominant changes in the electronic structure induced by B and H seems to have little effect.

Physical Description

12 p.

Notes

OSTI as DE96012185

Source

  • NATO Advanced Study Institute on stability of materials, Corfu (Greece), 25 Jun - 7 Jul 1995

Language

Item Type

Identifier

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

  • Other: DE96012185
  • Report No.: UCRL-JC--123983
  • Report No.: CONF-9506148--2
  • Grant Number: W-7405-ENG-48
  • Office of Scientific & Technical Information Report Number: 253371
  • Archival Resource Key: ark:/67531/metadc664555

Collections

This article 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.

What responsibilities do I have when using this article?

When

Dates and time periods associated with this article.

Creation Date

  • May 14, 1996

Added to The UNT Digital Library

  • June 29, 2015, 9:42 p.m.

Description Last Updated

  • June 23, 2016, 5:47 p.m.

Usage Statistics

When was this article last used?

Yesterday: 0
Past 30 days: 0
Total Uses: 3

Interact With This Article

Here are some suggestions for what to do next.

Start Reading

PDF Version Also Available for Download.

Citations, Rights, Re-Use

Sun, Sheng N.; Kioussis, N.; Lim, Say-Peng; Gonis, A. & Gourdin, W. Impurity effects on bonding charge in Ni{sub 3}Al, article, May 14, 1996; California. (digital.library.unt.edu/ark:/67531/metadc664555/: accessed November 21, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.