Density–stiffness scaling in minerals upon disordering: Irradiation vs. vitrification

N. M.Anoop Krishnan, R. Ravinder, Rajesh Kumar, Yann Le Pape, Gaurav Sant, Mathieu Bauchy

Research output: Contribution to journalArticlepeer-review

30 Scopus citations

Abstract

When subjected to irradiation or vitrification, minerals become disordered at the atomic scale, which, in turn, affect their density and stiffness. However, the nature of the relationship between structural disorder, density, and stiffness remains poorly understood. Here, based on molecular dynamics simulations, we investigate the effect of irradiation- and vitrification-induced disordering in a series of silicate minerals. We show that irradiation- and vitrification-induced disordering yield comparable, yet not fully equivalent variations in density and stiffness. Interestingly, we report the existence of a power law density–stiffness scaling exhibiting a scaling exponent that is similar to that observed in porous assembled cellular materials.

Original languageEnglish
Pages (from-to)611-617
Number of pages7
JournalActa Materialia
Volume166
DOIs
StatePublished - Mar 2019

Funding

This research was performed using funding received from the DOE Office of Nuclear Energy's Nuclear Energy University Programs. The authors also acknowledge financial support for this research provided by: The Oak Ridge National Laboratory operated for the U.S. Department of Energy by UT-Battelle (LDRD Award Number: 4000132990 and 4000143356), National Science Foundation under Grant No. 1562066, the Department of Science and Technology, India under the INSPIRE faculty scheme (DST/INSPIRE/04/2016/002774), Indian Institute of Technology Delhi, and the University of California, Los Angeles (UCLA). Computational resources were provided by University of California Los Angeles, Indian Institute of Technology Delhi HPC facility and San Diego Super Computer Center as part of the HPC@UC program. This manuscript has been co-authored by UT-Battelle, LLC under Contract: DE-AC05-00OR22725 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (http://energy.gov/downloads/doe-public-access-plan). This research was performed using funding received from the DOE Office of Nuclear Energy's Nuclear Energy University Programs. The authors also acknowledge financial support for this research provided by: The Oak Ridge National Laboratory operated for the U.S. Department of Energy by UT-Battelle ( LDRD Award Number: 4000132990 and 4000143356 ), National Science Foundation under Grant No. 1562066 , the Department of Science and Technology, India under the INSPIRE faculty scheme ( DST/INSPIRE/04/2016/002774 ), Indian Institute of Technology Delhi , and the University of California , Los Angeles (UCLA). Computational resources were provided by University of California Los Angeles, Indian Institute of Technology Delhi HPC facility and San Diego Super Computer Center as part of the HPC@UC program. This manuscript has been co-authored by UT-Battelle, LLC under Contract: DE-AC05-00OR22725 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan ( http://energy.gov/downloads/doe-public-access-plan ).

Keywords

  • Density–stiffness scaling
  • Disorder
  • Irradiation
  • Molecular dynamics
  • Vitrification

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