A Bond-Order Potential for Atomistic Simulations in Iron

Abstract

A new semi-empirical potential in iron (Fe) has been developed based on the quantum chemistry concept of bond order. The new potential was calibrated using the traditional fitting to the universal scaling and the equilibrium volume and cohesive energy of base-centered cubic (BCC) iron. With a total of 15 fitted parameters, the potential reproduces with only minor deviations to the elastic moduli, the volume-pressure equation of states in the BCC phase, the energies in face-centered cubic (FCC) and hexagonal close packing (HCP) modifications, the BCC-HCP phase transformation under pressure, and the energy of the (III) free surface.

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Document Details

Document Type
Technical Report
Publication Date
Aug 01, 2000
Accession Number
ADA382421

Entities

People

  • Betsy M. Rice
  • Genrich L. Krasko
  • Sid Yip

Organizations

  • United States Army Research Laboratory

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Chemistry
  • Computational Modeling
  • Crystal Structure
  • Electrons
  • Energy
  • Equations
  • First Principles Calculations
  • Grain Boundaries
  • Materials
  • Materials Science
  • Military Research
  • Molecular Dynamics
  • Phase Transformations
  • Physical Properties
  • Quantum Chemistry
  • Simulations
  • Subatomic Particles

Fields of Study

  • Physics

Readers

  • Materials Science and Engineering.
  • Quantum Chemistry

Technology Areas

  • Quantum Computing