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Title: Effect of Domain Size, Boundary, and Loading Conditions on Mechanical Properties of Amorphous Silica: A Reactive Molecular Dynamics Study

Abstract

Mechanical properties are very important when choosing a material for a specific application. They help to determine the range of usefulness of a material, establish the service life, and classify and identify materials. The size effect on mechanical properties has been well established numerically and experimentally. However, the role of the size effect combined with boundary and loading conditions on mechanical properties remains unknown. In this paper, by using molecular dynamics (MD) simulations with the state-of-the-art ReaxFF force field, we study mechanical properties of amorphous silica (e.g., Young’s modulus, Poisson’s ratio) as a function of domain size, full-/semi-periodic boundary condition, and tensile/compressive loading. We found that the domain-size effect on Young’s modulus and Poisson’s ratio is much more significant in semi-periodic domains compared to full-periodic domains. The results, for the first time, revealed the bimodular and anisotropic nature of amorphous silica at the atomic level. We also defined a “safe zone” regarding the domain size, where the bulk properties of amorphous silica can be reproducible, while the computational cost and accuracy are in balance.

Authors:
ORCiD logo [1];  [2]; ORCiD logo [3]; ORCiD logo [1]
  1. Univ. of Utah, Salt Lake City, UT (United States)
  2. Univ. of Utah, Salt Lake City, UT (United State
  3. Technical Univ. of Kaiserslautern (Germany)
Publication Date:
Research Org.:
Univ. of Utah, Salt Lake City, UT (United States). Multi-Scale Fluid-Solid Interactions in Architected and Natural Materials (MUSE)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1594082
Grant/Contract Number:  
SC0019285
Resource Type:
Accepted Manuscript
Journal Name:
Nanomaterials
Additional Journal Information:
Journal Volume: 10; Journal Issue: 1; Journal ID: ISSN 2079-4991
Publisher:
MDPI
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; nanoscale mechanics; size effect; amorphous silica; reactive molecular dynamics; bimodular materials; anisotropic materials

Citation Formats

Vo, Truong, Reeder, Brett, Damone, Angelo, and Newell, Pania. Effect of Domain Size, Boundary, and Loading Conditions on Mechanical Properties of Amorphous Silica: A Reactive Molecular Dynamics Study. United States: N. p., 2019. Web. doi:10.3390/nano10010054.
Vo, Truong, Reeder, Brett, Damone, Angelo, & Newell, Pania. Effect of Domain Size, Boundary, and Loading Conditions on Mechanical Properties of Amorphous Silica: A Reactive Molecular Dynamics Study. United States. doi:10.3390/nano10010054.
Vo, Truong, Reeder, Brett, Damone, Angelo, and Newell, Pania. Wed . "Effect of Domain Size, Boundary, and Loading Conditions on Mechanical Properties of Amorphous Silica: A Reactive Molecular Dynamics Study". United States. doi:10.3390/nano10010054. https://www.osti.gov/servlets/purl/1594082.
@article{osti_1594082,
title = {Effect of Domain Size, Boundary, and Loading Conditions on Mechanical Properties of Amorphous Silica: A Reactive Molecular Dynamics Study},
author = {Vo, Truong and Reeder, Brett and Damone, Angelo and Newell, Pania},
abstractNote = {Mechanical properties are very important when choosing a material for a specific application. They help to determine the range of usefulness of a material, establish the service life, and classify and identify materials. The size effect on mechanical properties has been well established numerically and experimentally. However, the role of the size effect combined with boundary and loading conditions on mechanical properties remains unknown. In this paper, by using molecular dynamics (MD) simulations with the state-of-the-art ReaxFF force field, we study mechanical properties of amorphous silica (e.g., Young’s modulus, Poisson’s ratio) as a function of domain size, full-/semi-periodic boundary condition, and tensile/compressive loading. We found that the domain-size effect on Young’s modulus and Poisson’s ratio is much more significant in semi-periodic domains compared to full-periodic domains. The results, for the first time, revealed the bimodular and anisotropic nature of amorphous silica at the atomic level. We also defined a “safe zone” regarding the domain size, where the bulk properties of amorphous silica can be reproducible, while the computational cost and accuracy are in balance.},
doi = {10.3390/nano10010054},
journal = {Nanomaterials},
number = 1,
volume = 10,
place = {United States},
year = {2019},
month = {12}
}

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