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:
-
- Univ. of Utah, Salt Lake City, UT (United States)
- Univ. of Utah, Salt Lake City, UT (United State
- Technical Univ. of Kaiserslautern (Germany)
- Publication Date:
- Research Org.:
- 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 Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- 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. https://doi.org/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. https://doi.org/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 = {Wed Dec 25 00:00:00 EST 2019},
month = {Wed Dec 25 00:00:00 EST 2019}
}
Web of Science
Works referenced in this record:
Molecular-dynamics study of mechanical properties of copper
journal, February 1998
- Heino, P.; Häkkinen, H.; Kaski, K.
- Europhysics Letters (EPL), Vol. 41, Issue 3
Microstructural Randomness Versus Representative Volume Element in Thermomechanics
journal, June 2001
- Ostoja-Starzewski, M.
- Journal of Applied Mechanics, Vol. 69, Issue 1
Influence of representative volume element size on predicted elastic properties of polymer materials
journal, April 2009
- Valavala, P. K.; Odegard, G. M.; Aifantis, E. C.
- Modelling and Simulation in Materials Science and Engineering, Vol. 17, Issue 4
Are surfaces elastically softer or stiffer?
journal, March 2004
- Zhou, L. G.; Huang, Hanchen
- Applied Physics Letters, Vol. 84, Issue 11
Size-Dependent Brittle-to-Ductile Transition in Silica Glass Nanofibers
journal, December 2015
- Luo, Junhang; Wang, Jiangwei; Bitzek, Erik
- Nano Letters, Vol. 16, Issue 1
Deposition mechanism of graphene flakes directly from graphite particles in the kinetic spray process studied using molecular dynamics simulation
journal, November 2019
- Nasim, Mohammad; Vo, Truong Quoc; Mustafi, Labani
- Computational Materials Science, Vol. 169
Chemical Effects on Subcritical Fracture in Silica From Molecular Dynamics Simulations
journal, November 2018
- Rimsza, Jessica M.; Jones, Reese E.; Criscenti, Louise J.
- Journal of Geophysical Research: Solid Earth, Vol. 123, Issue 11
Multi-scale modeling of microstructure dependent intergranular brittle fracture using a quantitative phase-field based method
journal, February 2016
- Chakraborty, Pritam; Zhang, Yongfeng; Tonks, Michael R.
- Computational Materials Science, Vol. 113
Differential strain and residual anisotropy in silica glass
journal, September 2013
- Sato, Tomoko; Funamori, Nobumasa; Yagi, Takehiko
- Journal of Applied Physics, Vol. 114, Issue 10
Combined molecular dynamics and phase-field modelling of crack propagation in defective graphene
journal, June 2019
- Hansen-Dörr, Arne Claus; Wilkens, Lennart; Croy, Alexander
- Computational Materials Science, Vol. 163
Interatomic potential for Si–O systems using Tersoff parameterization
journal, April 2007
- Munetoh, Shinji; Motooka, Teruaki; Moriguchi, Koji
- Computational Materials Science, Vol. 39, Issue 2
Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995
- Plimpton, Steve
- Journal of Computational Physics, Vol. 117, Issue 1
Molecular dynamics study on mechanics of metal nanowire
journal, January 2006
- Wu, H. A.
- Mechanics Research Communications, Vol. 33, Issue 1
Elasticity of nanometer-sized objects
journal, June 2002
- Segall, D. E.; Ismail-Beigi, Sohrab; Arias, T. A.
- Physical Review B, Vol. 65, Issue 21
Size-dependent elasticity of nanowires: Nonlinear effects
journal, June 2005
- Liang, Haiyi; Upmanyu, Moneesh; Huang, Hanchen
- Physical Review B, Vol. 71, Issue 24
A New Self-Consistent Empirical Interatomic Potential Model for Oxides, Silicates, and Silica-Based Glasses
journal, June 2006
- Pedone, Alfonso; Malavasi, Gianluca; Menziani, M. Cristina
- The Journal of Physical Chemistry B, Vol. 110, Issue 24
Effects of surface crack on the mechanical properties of Silica: A molecular dynamics simulation study
journal, February 2019
- Chowdhury, Sanjib C.; Wise, Ethan A.; Ganesh, Raja
- Engineering Fracture Mechanics, Vol. 207
A review on the research of mechanical problems with different moduli in tension and compression
journal, September 2010
- Sun, Jun-yi; Zhu, Hai-qiao; Qin, Shi-hong
- Journal of Mechanical Science and Technology, Vol. 24, Issue 9
Manipulating thermal resistance at the solid–fluid interface through monolayer deposition
journal, January 2019
- Hasan, Mohammad Rashedul; Vo, Truong Quoc; Kim, BoHung
- RSC Advances, Vol. 9, Issue 9
Use of nano-silica in cement based materials—A review
journal, August 2015
- Aggarwal, Paratibha; Singh, Rahul Pratap; Aggarwal, Yogesh
- Cogent Engineering, Vol. 2, Issue 1
Fracture toughness of calcium–silicate–hydrate from molecular dynamics simulations
journal, July 2015
- Bauchy, M.; Laubie, H.; Abdolhosseini Qomi, M. J.
- Journal of Non-Crystalline Solids, Vol. 419
Atomistic calculations of elastic properties of metallic fcc crystal surfaces
journal, March 2005
- Shenoy, Vijay B.
- Physical Review B, Vol. 71, Issue 9
A comparative molecular dynamics-phase-field modeling approach to brittle fracture
journal, December 2016
- Patil, Sandeep P.; Heider, Yousef; Hernandez Padilla, Carlos Alberto
- Computer Methods in Applied Mechanics and Engineering, Vol. 312
Modelling the Size Effects on the Mechanical Properties of Micro/Nano Structures
journal, November 2015
- Abazari, Amir; Safavi, Seyed; Rezazadeh, Ghader
- Sensors, Vol. 15, Issue 11
One-Dimensional and Two-Dimensional Analytical Solutions for Functionally Graded Beams with Different Moduli in Tension and Compression
journal, May 2018
- Li, Xue; Sun, Jun-yi; Dong, Jiao
- Materials, Vol. 11, Issue 5
Molecular Dynamics Studies of Stress−Strain Behavior of Silica Glass under a Tensile Load
journal, July 2008
- Pedone, Alfonso; Malavasi, Gianluca; Menziani, M. Cristina
- Chemistry of Materials, Vol. 20, Issue 13
The virial theorem and stress calculation in molecular dynamics
journal, February 1979
- Tsai, D. H.
- The Journal of Chemical Physics, Vol. 70, Issue 3
Prediction of composite properties from a representative volume element
journal, January 1996
- Sun, C. T.; Vaidya, R. S.
- Composites Science and Technology, Vol. 56, Issue 2
Size effects on the fracture of microscale and nanoscale materials
journal, July 2018
- Taloni, Alessandro; Vodret, Michele; Costantini, Giulio
- Nature Reviews Materials, Vol. 3, Issue 7
The structure of vitreous silica
journal, October 1969
- Mozzi, R. L.; Warren, B. E.
- Journal of Applied Crystallography, Vol. 2, Issue 4
Effects of water on the mechanical properties of silica glass using molecular dynamics
journal, October 2019
- Mei, Hai; Yang, Yongjian; van Duin, Adri C. T.
- Acta Materialia, Vol. 178
Elastic Moduli of Permanently Densified Silica Glasses
journal, November 2014
- Deschamps, T.; Margueritat, J.; Martinet, C.
- Scientific Reports, Vol. 4, Issue 1
Importance of asymmetry and anisotropy in predicting cortical bone response and fracture using human body model femur in three-point bending and axial rotation
journal, November 2018
- Khor, F.; Cronin, D. S.; Watson, B.
- Journal of the Mechanical Behavior of Biomedical Materials, Vol. 87
Atomistic mechanisms of crack nucleation and propagation in amorphous silica
journal, July 2019
- Hao, Tengyuan; Hossain, Zubaer M.
- Physical Review B, Vol. 100, Issue 1
ReaxFF: A Reactive Force Field for Hydrocarbons
journal, October 2001
- van Duin, Adri C. T.; Dasgupta, Siddharth; Lorant, Francois
- The Journal of Physical Chemistry A, Vol. 105, Issue 41
Molecular dynamics simulations of the structure and mechanical properties of silica glass using ReaxFF
journal, July 2016
- Chowdhury, Sanjib C.; Haque, Bazle Z.; Gillespie, John W.
- Journal of Materials Science, Vol. 51, Issue 22
Predicting Young’s modulus of nanowires from first-principles calculations on their surface and bulk materials
journal, December 2008
- Wang, Guofeng; Li, Xiaodong
- Journal of Applied Physics, Vol. 104, Issue 11
A reactive molecular dynamics simulation of the silica-water interface
journal, May 2010
- Fogarty, Joseph C.; Aktulga, Hasan Metin; Grama, Ananth Y.
- The Journal of Chemical Physics, Vol. 132, Issue 17
Phase-Field Modeling of Fracture in Anisotropic Media: Phase-Field Modeling of Fracture in Anisotropic Media
journal, October 2015
- Teichtmeister, Stephan; Miehe, Christian
- PAMM, Vol. 15, Issue 1
Revisiting silica with ReaxFF: Towards improved predictions of glass structure and properties via reactive molecular dynamics
journal, July 2016
- Yu, Yingtian; Wang, Bu; Wang, Mengyi
- Journal of Non-Crystalline Solids, Vol. 443
Crack propagation in silica from reactive classical molecular dynamics simulations
journal, November 2017
- Rimsza, Jessica M.; Jones, Reese E.; Criscenti, Louise J.
- Journal of the American Ceramic Society, Vol. 101, Issue 4
A Review on Brittle Fracture Nanomechanics by All-Atom Simulations
journal, July 2019
- Patil, Sandeep P.; Heider, Yousef
- Nanomaterials, Vol. 9, Issue 7
Thickness Induced Structural Phase Transition of Gold Nanofilm
journal, January 1999
- Kondo, Y.; Ru, Q.; Takayanagi, Kunio
- Physical Review Letters, Vol. 82, Issue 4
Fracture Surface Energy of Glass
journal, February 1969
- Wiederhorn, S. M.
- Journal of the American Ceramic Society, Vol. 52, Issue 2
Atomistic aspects of fracture
journal, February 2015
- Bitzek, Erik; Kermode, James R.; Gumbsch, Peter
- International Journal of Fracture, Vol. 191, Issue 1-2
Visualization of second-order nonlinear layer in thermally poled fused silica glass
journal, December 2004
- An, Honglin; Fleming, Simon; Cox, Guy
- Applied Physics Letters, Vol. 85, Issue 24
Uncertainty propagation in a multiscale model of nanocrystalline plasticity
journal, September 2011
- Koslowski, M.; Strachan, Alejandro
- Reliability Engineering & System Safety, Vol. 96, Issue 9
A Review on Brittle Fracture Nanomechanics by All-Atom Simulations
text, January 2019
- Patil, Sandeep P.; Heider, Yousef
- RWTH Aachen University
Plasticity-induced structural anisotropy of silica glass
text, January 2009
- Rountree, Cindy Linn; Vandembroucq, Damien; Talamali, Mehdi
- arXiv
A review on the research of mechanical problems with different moduli in tension and compression
journal, September 2010
- Sun, Jun-yi; Zhu, Hai-qiao; Qin, Shi-hong
- Journal of Mechanical Science and Technology, Vol. 24, Issue 9
Prediction of composite properties from a representative volume element
journal, January 1996
- Sun, C. T.; Vaidya, R. S.
- Composites Science and Technology, Vol. 56, Issue 2
Effects of water on the mechanical properties of silica glass using molecular dynamics
journal, October 2019
- Mei, Hai; Yang, Yongjian; van Duin, Adri C. T.
- Acta Materialia, Vol. 178
Multi-scale modeling of microstructure dependent intergranular brittle fracture using a quantitative phase-field based method
journal, February 2016
- Chakraborty, Pritam; Zhang, Yongfeng; Tonks, Michael R.
- Computational Materials Science, Vol. 113
Combined molecular dynamics and phase-field modelling of crack propagation in defective graphene
journal, June 2019
- Hansen-Dörr, Arne Claus; Wilkens, Lennart; Croy, Alexander
- Computational Materials Science, Vol. 163
Effects of surface crack on the mechanical properties of Silica: A molecular dynamics simulation study
journal, February 2019
- Chowdhury, Sanjib C.; Wise, Ethan A.; Ganesh, Raja
- Engineering Fracture Mechanics, Vol. 207
Importance of asymmetry and anisotropy in predicting cortical bone response and fracture using human body model femur in three-point bending and axial rotation
journal, November 2018
- Khor, F.; Cronin, D. S.; Watson, B.
- Journal of the Mechanical Behavior of Biomedical Materials, Vol. 87
Fracture toughness of calcium–silicate–hydrate from molecular dynamics simulations
journal, July 2015
- Bauchy, M.; Laubie, H.; Abdolhosseini Qomi, M. J.
- Journal of Non-Crystalline Solids, Vol. 419
Revisiting silica with ReaxFF: Towards improved predictions of glass structure and properties via reactive molecular dynamics
journal, July 2016
- Yu, Yingtian; Wang, Bu; Wang, Mengyi
- Journal of Non-Crystalline Solids, Vol. 443
Molecular dynamics study on mechanics of metal nanowire
journal, January 2006
- Wu, H. A.
- Mechanics Research Communications, Vol. 33, Issue 1
Uncertainty propagation in a multiscale model of nanocrystalline plasticity
journal, September 2011
- Koslowski, M.; Strachan, Alejandro
- Reliability Engineering & System Safety, Vol. 96, Issue 9
Size-Dependent Brittle-to-Ductile Transition in Silica Glass Nanofibers
journal, December 2015
- Luo, Junhang; Wang, Jiangwei; Bitzek, Erik
- Nano Letters, Vol. 16, Issue 1
A New Self-Consistent Empirical Interatomic Potential Model for Oxides, Silicates, and Silica-Based Glasses
journal, June 2006
- Pedone, Alfonso; Malavasi, Gianluca; Menziani, M. Cristina
- The Journal of Physical Chemistry B, Vol. 110, Issue 24
Strain-induced room-temperature ferroelectricity in SrTiO3 membranes
journal, June 2020
- Xu, Ruijuan; Huang, Jiawei; Barnard, Edward S.
- Nature Communications, Vol. 11, Issue 1
Size effects on the fracture of microscale and nanoscale materials
journal, July 2018
- Taloni, Alessandro; Vodret, Michele; Costantini, Giulio
- Nature Reviews Materials, Vol. 3, Issue 7
Charged nanoporous graphene membranes for water desalination
journal, January 2019
- Nguyen, Chinh Thanh; Beskok, Ali
- Physical Chemistry Chemical Physics, Vol. 21, Issue 18
Are surfaces elastically softer or stiffer?
journal, March 2004
- Zhou, L. G.; Huang, Hanchen
- Applied Physics Letters, Vol. 84, Issue 11
Visualization of second-order nonlinear layer in thermally poled fused silica glass
journal, December 2004
- An, Honglin; Fleming, Simon; Cox, Guy
- Applied Physics Letters, Vol. 85, Issue 24
Predicting Young’s modulus of nanowires from first-principles calculations on their surface and bulk materials
journal, December 2008
- Wang, Guofeng; Li, Xiaodong
- Journal of Applied Physics, Vol. 104, Issue 11
A reactive molecular dynamics simulation of the silica-water interface
journal, May 2010
- Fogarty, Joseph C.; Aktulga, Hasan Metin; Grama, Ananth Y.
- The Journal of Chemical Physics, Vol. 132, Issue 17
The virial theorem and stress calculation in molecular dynamics
journal, February 1979
- Tsai, D. H.
- The Journal of Chemical Physics, Vol. 70, Issue 3
Differential strain and residual anisotropy in silica glass
journal, September 2013
- Sato, Tomoko; Funamori, Nobumasa; Yagi, Takehiko
- Journal of Applied Physics, Vol. 114, Issue 10
Use of nano-silica in cement based materials—A review
journal, August 2015
- Aggarwal, Paratibha; Singh, Rahul Pratap; Aggarwal, Yogesh
- Cogent Engineering, Vol. 2, Issue 1
Computer simulation of local order in condensed phases of silicon
journal, April 1985
- Stillinger, Frank H.; Weber, Thomas A.
- Physical Review B, Vol. 31, Issue 8
Plasticity-Induced Structural Anisotropy of Silica Glass
journal, May 2009
- Rountree, C. L.; Vandembroucq, D.; Talamali, M.
- Physical Review Letters, Vol. 102, Issue 19
Force fields for silicas and aluminophosphates based on ab initio calculations
journal, April 1990
- van Beest, B. W. H.; Kramer, G. J.; van Santen, R. A.
- Physical Review Letters, Vol. 64, Issue 16
Thickness Induced Structural Transition in Suspended fcc Metal Nanofilms
journal, February 2002
- Hasmy, Anwar; Medina, Ernesto
- Physical Review Letters, Vol. 88, Issue 9
Fracture Surface Energy of Glass
journal, February 1969
- Wiederhorn, S. M.
- Journal of the American Ceramic Society, Vol. 52, Issue 2
Crack propagation in silica from reactive classical molecular dynamics simulations
journal, November 2017
- Rimsza, Jessica M.; Jones, Reese E.; Criscenti, Louise J.
- Journal of the American Ceramic Society, Vol. 101, Issue 4
Microstructural Randomness Versus Representative Volume Element in Thermomechanics
journal, June 2001
- Ostoja-Starzewski, M.
- Journal of Applied Mechanics, Vol. 69, Issue 1
Molecular-dynamics study of mechanical properties of copper
journal, February 1998
- Heino, P.; Häkkinen, H.; Kaski, K.
- Europhysics Letters (EPL), Vol. 41, Issue 3
A Review on Brittle Fracture Nanomechanics by All-Atom Simulations
text, January 2019
- Patil, Sandeep P.; Heider, Yousef
- RWTH Aachen University
One-Dimensional and Two-Dimensional Analytical Solutions for Functionally Graded Beams with Different Moduli in Tension and Compression
journal, May 2018
- Li, Xue; Sun, Jun-yi; Dong, Jiao
- Materials, Vol. 11, Issue 5
Elasticity of nanometer-sized objects
text, January 2000
- Segall, D. E.; Ismail-Beigi, Sohrab; Arias, T. A.
- arXiv