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

Vo, Truong; Reeder, Brett; Damone, Angelo; Newell, Pania

doi:10.3390/nano10010054

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

Journal Article · Wed Dec 25 00:00:00 EST 2019 · Nanomaterials

DOI:https://doi.org/10.3390/nano10010054· OSTI ID:1594082

^[1]; Reeder, Brett ^[2];

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Univ. of Utah, Salt Lake City, UT (United States)
Univ. of Utah, Salt Lake City, UT (United State
Technical Univ. of Kaiserslautern (Germany)

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.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Multi-Scale Fluid-Solid Interactions in Architected and Natural Materials (MUSE); Univ. of Utah, Salt Lake City, UT (United States). Multi-Scale Fluid-Solid Interactions in Architected and Natural Materials (MUSE)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0019285

OSTI ID:: 1594082

Journal Information:: Nanomaterials, Vol. 10, Issue 1; ISSN 2079-4991

Publisher:: MDPICopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 9 works

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

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