First Principles Atomistic Model for Carbon-Doped Boron Suboxide

Abstract

An atomistic model for the effect of carbon (C) doping on the structural reorganization of boron suboxide (B6O) was developed from first principles density functional theory. The results indicate that it is energetically preferable for a single C atom to substitute into an oxygen (O) site rather than a B site. The lattice parameters and cell volume increase to relieve the residual stress created by the C substitution. Interstitial substitutions are not favorable for single atom substitutions. However, when 2 C atoms replace 2 neighboring O atoms within the B6O unit cell, it becomes energetically favorable to dope an interstitial O, B, or C atom along the C-C chain. If the interstitial dopant is either B or C, a local boron carbide (B4C)-like structure with either a C-B-C or C-C-C chain is created within the B6O unit cell, which could serve as an intermediate phase in the transformation of B6O into B4C. By promoting the formation of a local B4C-like structure, it may be possible to improve the mechanical stability and elastic properties of B6O.

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Document Details

Document Type
Technical Report
Publication Date
Sep 01, 2014
Accession Number
ADA611091

Entities

People

  • Amol B. Rahane
  • Jennifer S. Dunn
  • Vijay Kumar

Organizations

  • United States Army Research Laboratory

Tags

Communities of Interest

  • Air Platforms
  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Boron Carbides
  • Carbides
  • Cartesian Coordinates
  • Crystal Structure
  • Density Functional Theory
  • Elastic Properties
  • Electron Energy
  • Energy
  • Failure Mode And Effect Analysis
  • High Pressure
  • High Temperature
  • Materials
  • Military Research
  • Organizational Realignment
  • Oxidation Resistance
  • Residual Stress
  • Structural Properties

Fields of Study

  • Chemistry

Readers

  • Quantum Chemistry
  • Semiconductor Device Technology