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Density-functional-theory-based local quasicontinuum method: Prediction of dislocation nucleation

Fago, Matt and Hayes, Robin L. and Carter, Emily A. and Ortiz, Michael (2004) Density-functional-theory-based local quasicontinuum method: Prediction of dislocation nucleation. Physical Review B, 70 (10). Art. No. 100102(R). ISSN 1098-0121.

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We introduce the density functional theory (DFT) local quasicontinuum method: a first principles multiscale material model that embeds DFT unit cells at the subgrid level of a finite element computation. The method can predict the onset of dislocation nucleation in both single crystals and those with inclusions, although extension to lattice defects awaits new methods. We show that the use of DFT versus embedded-atom method empirical potentials results in different predictions of dislocation nucleation in nanoindented face-centered-cubic aluminum.

Item Type:Article
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Carter, Emily A.0000-0001-7330-7554
Ortiz, Michael0000-0001-5877-4824
Additional Information:© 2004 American Physical Society. (Received 2 June 2004; revised manuscript received 30 June 2004; published 27 September 2004) The authors are grateful to the U.S. Department of Defense for support provided through Brown University’s MURI Center for the “Design and Testing of Materials by Computation: A Multi-Scale Approach,” to the DOE through Caltech’s ASCI/ASAP Center for the Simulation of the Dynamic Response of Solids, and for the EAM code provided by Ron Miller and Ellad B. Tadmor (see Ref. 20). M.F. thanks the CSGF for support. R.L.H. thanks NDSEGF for funding.
Funding AgencyGrant Number
Air Force Office of Scientific Research (AFOSR)UNSPECIFIED
Department of Energy (DOE)UNSPECIFIED
National Defense Science and Engineering Graduate (NDSEG) FellowshipUNSPECIFIED
Issue or Number:10
Record Number:CaltechAUTHORS:20171128-113430030
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Official Citation:Density-functional-theory-based local quasicontinuum method: Prediction of dislocation nucleation Matt Fago, Robin L. Hayes, Emily A. Carter, and Michael Ortiz Phys. Rev. B 70, 100102(R)
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:83518
Deposited By: Lydia Suarez
Deposited On:29 Nov 2017 00:15
Last Modified:09 Mar 2020 13:18

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