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

Hayes, Robin L. and Ortiz, Michael and Carter, Emily A. (2004) Universal binding-energy relation for crystals that accounts for surface relaxation. Physical Review B, 69 (17). Art. No. 172104. ISSN 1098-0121. https://resolver.caltech.edu/CaltechAUTHORS:20171128-113554693

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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−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.


Item Type:Article
Related URLs:
URLURL TypeDescription
https://doi.org/10.1103/PhysRevB.69.172104DOIArticle
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.69.172104PublisherArticle
ORCID:
AuthorORCID
Ortiz, Michael0000-0001-5877-4824
Carter, Emily A.0000-0001-7330-7554
Additional Information:© 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.’’
Group:GALCIT
Funders:
Funding AgencyGrant Number
Air Force Office of Scientific Research (AFOSR)UNSPECIFIED
Issue or Number:17
Classification Code:PACS number~s!: 61.50.Lt, 68.35.2p, 71.15.Mb
Record Number:CaltechAUTHORS:20171128-113554693
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20171128-113554693
Official Citation:Universal binding-energy relation for crystals that accounts for surface relaxation Robin L. Hayes, Michael Ortiz, and Emily A. Carter Phys. Rev. B 69, 172104
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:83519
Collection:CaltechAUTHORS
Deposited By: Lydia Suarez
Deposited On:28 Nov 2017 23:40
Last Modified:09 Mar 2020 13:18

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