Universal binding-energy relation for crystals that accounts for surface relaxation

Robin L. Hayes, Michael Ortiz, Emily A. Carter

Research output: Contribution to journalArticle

60 Scopus citations

Abstract

We present a universal relation for crack surface cohesion including surface relaxation. Specifically, we analyze how N atomic planes respond to an opening displacement at its boundary, producing structurally relaxed surfaces. Via density-functional theory, we verify universality for metals (Al), ceramics (α-Al2O3), and semiconductors (Si). When the energy and opening displacement are scaled appropriately with respect to N, the uniaxial elastic constant, the relaxed surface energy, and the equilibrium interlayer spacing, all energy-displacement curves collapse onto a single universal curve.

Original languageEnglish (US)
Article number172104
Pages (from-to)172104-1-172104-4
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume69
Issue number17
DOIs
StatePublished - May 2004
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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