Universal binding-energy relation for crystals that accounts for surface relaxation
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−Al_2O_3), 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.
© 2004 American Physical Society. (Received 18 December 2003; published 19 May 2004) We are grateful to W. Curtin for many useful discussions and suggestions and E. Jarvis for performing the Al_2O_3 calculations. This work has been supported by a DoD-MURI grant through Brown University's MURI Center for the ''Design and Testing of Materials by Computation: A Multi-Scale Approach.''
Published - HayesOrtizCarter2004.pdf