First-principles Calculations of Twin-boundary and Stacking-fault Energies in Magnesium

Abstract

The interfacial energies of twin boundaries and stacking faults in metal magnesium have been calculated using first-principles supercell approach. Four types of twin boundaries and two types of stacking faults are investigated, namely, those due to the mirror reflection, the mirror glide and the stacking fault. The effects of supercell size on the calculated interfacial energies are examined. The calculated interfacial energies are 85.5, 81.0, 118.1, 120.0, 8.1, and 21.8 mJ/m2, respectively, for the six types of atomic configurations.

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Document Details

Document Type
Technical Report
Publication Date
Jan 01, 2010
Accession Number
ADA513396

Entities

People

  • L.-q. Chen
  • S. N. Mathaudhu
  • Yaonan Wang
  • Z.-k. Liu

Organizations

  • Pennsylvania State University

Tags

Communities of Interest

  • Air Platforms

DTIC Thesaurus Topics

  • Boundaries
  • Computational Chemistry Methods
  • Computational Science
  • Energy
  • First Principles Calculations
  • Magnesium
  • Magnesium Alloys
  • Materials
  • Materials Science
  • Metals
  • Military Research
  • Mirrors
  • Reflection

Fields of Study

  • Physics

Readers

  • Materials Science and Engineering.
  • Quantum Chemistry