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Shear stresses in shock-compressed diamond from density functional theory

Oleynik, Ivan I. and Landerville, Aaron C. and Zybin, Sergey V. and Elert, Mark L. and White, Carter T. (2008) Shear stresses in shock-compressed diamond from density functional theory. Physical Review B, 78 (18). Art. No. 180101(R). ISSN 1098-0121.

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We report density functional theory (DFT) results for the shear stresses of uniaxially compressed diamond under conditions corresponding to strong shock wave compression. A nonmonotonic dependence of shear stresses on uniaxial strain was discovered in all three low-index crystallographic directions: <100>, <110>, and <111>. For <100> compression the shear stress even becomes negative in the region near the minimum of the shear stress-strain curve. The DFT results suggest that anomalous elastic regime observed in recent molecular dynamics shock simulations is a real phenomenon caused by a significant delay or even freezing of the plastic response.

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Additional Information:© 2008 The American Physical Society. (Received 9 September 2008; published 20 November 2008) This work was supported by the U.S. Office of Naval Research (ONR) both directly and through the Naval Research Laboratory (NRL). The computations were performed using NSF Teragrid computational facilities (Grant No. TG-DMR070018N).
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Office of Naval ResearchUNSPECIFIED
Naval Research LaboratoryUNSPECIFIED
Subject Keywords:density functional theory; diamond; elasticity; plasticity; shock wave effects; stress-strain relations
Issue or Number:18
Record Number:CaltechAUTHORS:OLEprb08
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:12414
Deposited By: Archive Administrator
Deposited On:25 Nov 2008 00:22
Last Modified:03 Oct 2019 00:28

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