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Breaking the icosahedra in boron carbide

Xie, Kelvin Y. and An, Qi and Sato, Takanori and Breen, Andrew J. and Ringer, Simon P. and Goddard, William A., III and Cairney, Julie M. and Hemker, Kevin J. (2016) Breaking the icosahedra in boron carbide. Proceedings of the National Academy of Sciences of the United States of America, 113 (43). pp. 12012-12016. ISSN 0027-8424. PMCID PMC5087016. doi:10.1073/pnas.1607980113.

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Findings of laser-assisted atom probe tomography experiments on boron carbide elucidate an approach for characterizing the atomic structure and interatomic bonding of molecules associated with extraordinary structural stability. The discovery of crystallographic planes in these boron carbide datasets substantiates that crystallinity is maintained to the point of field evaporation, and characterization of individual ionization events gives unexpected evidence of the destruction of individual icosahedra. Statistical analyses of the ions created during the field evaporation process have been used to deduce relative atomic bond strengths and show that the icosahedra in boron carbide are not as stable as anticipated. Combined with quantum mechanics simulations, this result provides insight into the structural instability and amorphization of boron carbide. The temporal, spatial, and compositional information provided by atom probe tomography makes it a unique platform for elucidating the relative stability and interactions of primary building blocks in hierarchically crystalline materials.

Item Type:Article
Related URLs:
URLURL TypeDescription Information CentralArticle
Xie, Kelvin Y.0000-0001-8675-5321
An, Qi0000-0003-4838-6232
Sato, Takanori0000-0001-5000-2416
Breen, Andrew J.0000-0002-3600-5108
Ringer, Simon P.0000-0002-1559-330X
Goddard, William A., III0000-0003-0097-5716
Cairney, Julie M.0000-0003-4564-2675
Hemker, Kevin J.0000-0002-5008-2222
Additional Information:© 2016 National Academy of Sciences. Edited by William D. Nix, Stanford University, Stanford, CA, and approved August 30, 2016 (received for review May 18, 2016) We acknowledge the facilities and the scientific and technical assistance of the Australian Microscopy and Microanalysis Research Facility at the Australian Centre for Microscopy and Microanalysis, University of Sydney. This research was sponsored by the Army Research Laboratory and accomplished under Cooperative Agreement W911NF-12-2-0022. In addition, Q.A. and W.A.G. received partial support from Defense Advanced Research Projects Agency Grant W31P4Q-13-1-0010 (Program Manager John Paschkewitz) and National Science Foundation Grant DMR-1436985. Author contributions: K.Y.X., J.M.C., and K.J.H. designed research; K.Y.X., Q.A., T.S., and A.J.B. performed research; K.Y.X., Q.A., T.S., A.J.B., W.A.G., J.M.C., and K.J.H. analyzed data; and K.Y.X., Q.A., T.S., A.J.B., S.P.R., W.A.G., J.M.C., and K.J.H. wrote the paper. The authors declare no conflict of interest. This article is a PNAS Direct Submission. This article contains supporting information online at
Funding AgencyGrant Number
University of SydneyUNSPECIFIED
Army Research LaboratoryW911NF-12-2-0022
Defense Advanced Research Projects Agency (DARPA)W31P4Q-13-1-0010
Subject Keywords:bond dissociation; laser-assisted atom probe tomography; ab initio molecular dynamics; multiple hits
Issue or Number:43
PubMed Central ID:PMC5087016
Record Number:CaltechAUTHORS:20161007-082030218
Persistent URL:
Official Citation:Kelvin Y. Xie, Qi An, Takanori Sato, Andrew J. Breen, Simon P. Ringer, William A. Goddard III, Julie M. Cairney, and Kevin J. Hemker Breaking the icosahedra in boron carbide PNAS 2016 113 (43) 12012-12016; published ahead of print October 6, 2016, doi:10.1073/pnas.1607980113
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:70945
Deposited By: Donna Wrublewski
Deposited On:11 Oct 2016 18:49
Last Modified:14 Apr 2022 17:20

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