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Title: Correlating the properties of amorphous silicon with its flexibility volume

Abstract

For metallic glasses, “flexibility volume” has recently been introduced as a property-revealing indicator of the structural state the glass is in. This parameter incorporates the atomic volume and the vibrational mean-square displacement, to combine both static structure and dynamics information. Flexibility volume was shown to quantitatively correlate with the properties of metallic glasses [J. Ding et al., Nat. Commun. 7, 13733 (2016)]. However, it remains to be examined if this parameter is useful for other types of glasses with bonding characteristics, atomic packing structures, as well as properties that are distinctly different from metallic glasses. In this paper, we tackle this issue through systematic molecular-dynamics simulations of amorphous silicon (a-Si) models produced with different cooling rates, as a-Si is a prototypical covalently bonded network glass whose structure and properties cannot be characterized using structural parameters such as free volume used for metallic and polymeric glasses. Specifically, we demonstrate a quantitative prediction of the shear modulus of a-Si from the flexibility for atomic motion. This flexibility volume descriptor, when evaluated on the atomic scale, is shown to also correlate well with local packing, as well as with the propensity for thermal relaxations and shear transformations, providing a metric to map outmore » and explain the structural and mechanical heterogeneity in the amorphous material. This case study of a model of covalently bonded network a-Si, together with our earlier demonstration for metallic glasses, points to the universality of flexibility volume as an indicator of the structure state to link with properties, applicable across amorphous materials with different chemical bonding and atomic packing structures.« less

Authors:
 [1];  [2];  [1];  [1]
  1. Johns Hopkins Univ., Baltimore, MD (United States). Dept. of Materials Science and Engineering
  2. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Sciences Division
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
OSTI Identifier:
1544394
DOE Contract Number:  
FG02-13ER46056; AC02-05CH11231
Resource Type:
Journal Article
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 95; Journal Issue: 14; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English

Citation Formats

Fan, Zhao, Ding, Jun, Li, Qing-Jie, and Ma, Evan. Correlating the properties of amorphous silicon with its flexibility volume. United States: N. p., 2017. Web. doi:10.1103/PhysRevB.95.144211.
Fan, Zhao, Ding, Jun, Li, Qing-Jie, & Ma, Evan. Correlating the properties of amorphous silicon with its flexibility volume. United States. doi:10.1103/PhysRevB.95.144211.
Fan, Zhao, Ding, Jun, Li, Qing-Jie, and Ma, Evan. Sat . "Correlating the properties of amorphous silicon with its flexibility volume". United States. doi:10.1103/PhysRevB.95.144211.
@article{osti_1544394,
title = {Correlating the properties of amorphous silicon with its flexibility volume},
author = {Fan, Zhao and Ding, Jun and Li, Qing-Jie and Ma, Evan},
abstractNote = {For metallic glasses, “flexibility volume” has recently been introduced as a property-revealing indicator of the structural state the glass is in. This parameter incorporates the atomic volume and the vibrational mean-square displacement, to combine both static structure and dynamics information. Flexibility volume was shown to quantitatively correlate with the properties of metallic glasses [J. Ding et al., Nat. Commun. 7, 13733 (2016)]. However, it remains to be examined if this parameter is useful for other types of glasses with bonding characteristics, atomic packing structures, as well as properties that are distinctly different from metallic glasses. In this paper, we tackle this issue through systematic molecular-dynamics simulations of amorphous silicon (a-Si) models produced with different cooling rates, as a-Si is a prototypical covalently bonded network glass whose structure and properties cannot be characterized using structural parameters such as free volume used for metallic and polymeric glasses. Specifically, we demonstrate a quantitative prediction of the shear modulus of a-Si from the flexibility for atomic motion. This flexibility volume descriptor, when evaluated on the atomic scale, is shown to also correlate well with local packing, as well as with the propensity for thermal relaxations and shear transformations, providing a metric to map out and explain the structural and mechanical heterogeneity in the amorphous material. This case study of a model of covalently bonded network a-Si, together with our earlier demonstration for metallic glasses, points to the universality of flexibility volume as an indicator of the structure state to link with properties, applicable across amorphous materials with different chemical bonding and atomic packing structures.},
doi = {10.1103/PhysRevB.95.144211},
journal = {Physical Review B},
issn = {2469-9950},
number = 14,
volume = 95,
place = {United States},
year = {2017},
month = {4}
}

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