First Principles Modeling of Segregation of Nd to YAG Grain Boundarie

Abstract

Calculations show that Nd doping in bulk is endothermic and it agrees with experiments which show that only a very small amount can be added in bulk. However, there is a large segregation energy on surface and Nd doping is energetically favorable. An interesting finding is that Al replacement by Nd at the surface is highly exothermic. We expect similar trends on grain boundaries though segregation energies will be lower.

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Document Details

Document Type
Technical Report
Publication Date
Nov 15, 2007
Accession Number
ADA474728

Entities

People

  • Vijay Kumar

Tags

Communities of Interest

  • Air Platforms

DTIC Thesaurus Topics

  • Abstracts
  • Atomic Structure
  • Atoms
  • Boundaries
  • Charge Transfer
  • Electrons
  • First Principles Calculations
  • Grain Boundaries
  • Information Operations
  • Materials
  • Materials Science
  • Plane Waves

Fields of Study

  • Physics

Readers

  • Materials Science (Mechanical Engineering).
  • Materials Science and Engineering.
  • Quantum Chemistry