Nanomechanical investigation of the interplay between pore morphology and crack orientation of amorphous silica

Du, Tao; Blum, Michael; Chen, Chen; Muraleedharan, Murali Gopal; van Duin, Adri C.T.; Newell, Pania

doi:10.1016/j.engfracmech.2021.107749

Title: Nanomechanical investigation of the interplay between pore morphology and crack orientation of amorphous silica

Abstract

Porous amorphous silica (a-SiO₂) is of both fundamental and practical interests, as they exhibit a large specific surface area and tunable porous network. However, the brittle nature of a-SiO₂ and the presence of pre-existing cracks at both micro- and nano-scales lead to complex mechanical behavior. Here, we systematically investigate the effects of pre-existing crack and its orientation on the mechanical properties of a-SiO₂ with varying pore shapes using reactive molecular dynamics simulations. We demonstrate that pore shape will primarily influence the Young’s modulus (E) and critical energy release rate (G_IC). We further investigate the impact of pore shape and crack orientation by local characterization of the structural parameters. By defining the high stress and inter-mediate regions, the overall mechanical properties are found to be greatly influenced by the pore shape which can be reflected through the spatial distribution of von Mises stress. Overall, G_IC is found to increase with the increase of ligament length (also known as pore wall thickness). Meanwhile, the effect of the pre-existing crack on the crack propagation process is confirmed by analyzing the density distribution evolution. These results highlight the interplay between pore morphology and crack orientation in controlling the fracture behaviors in brittle porous materials.

Authors:

^[1];

^[2];

^[3];

^[3]; Newell, Pania ^[2]

Univ. of Utah, Salt Lake City, UT (United States); China Univ. of Mining and Technology, Xuzhou (China)
Univ. of Utah, Salt Lake City, UT (United States)
Pennsylvania State Univ., University Park, PA (United States)

Publication Date:: Thu Apr 22 00:00:00 EDT 2021

Research Org.:: Univ. of Utah, Salt Lake City, UT (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Natural Science Foundation of China (NSFC)

OSTI Identifier:: 1779699

Alternate Identifier(s):: OSTI ID: 1785392

Grant/Contract Number:: SC0019285; AC02-05CH11231; BK20200655

Resource Type:: Accepted Manuscript

Journal Name:: Engineering Fracture Mechanics

Additional Journal Information:: Journal Volume: 250; Journal ID: ISSN 0013-7944

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 42 ENGINEERING; Porous media; Nanopore structure; Nanomechanics; Fracture properties; Mechanical properties

Citation Formats


                    Du, Tao, Blum, Michael, Chen, Chen, Muraleedharan, Murali Gopal, van Duin, Adri C.T., and Newell, Pania. Nanomechanical investigation of the interplay between pore morphology and crack orientation of amorphous silica.  United States: N. p., 2021. 
Web.  doi:10.1016/j.engfracmech.2021.107749.

Copy to clipboard


                    Du, Tao, Blum, Michael, Chen, Chen, Muraleedharan, Murali Gopal, van Duin, Adri C.T., & Newell, Pania. Nanomechanical investigation of the interplay between pore morphology and crack orientation of amorphous silica.  United States.  https://doi.org/10.1016/j.engfracmech.2021.107749

Copy to clipboard


                    Du, Tao, Blum, Michael, Chen, Chen, Muraleedharan, Murali Gopal, van Duin, Adri C.T., and Newell, Pania. Thu .  
"Nanomechanical investigation of the interplay between pore morphology and crack orientation of amorphous silica".  United States.  https://doi.org/10.1016/j.engfracmech.2021.107749.  https://www.osti.gov/servlets/purl/1779699.

Copy to clipboard


                    
@article{osti_1779699,

  title        = {Nanomechanical investigation of the interplay between pore morphology and crack orientation of amorphous silica},

  author       = {Du, Tao and Blum, Michael and Chen, Chen and Muraleedharan, Murali Gopal and van Duin, Adri C.T. and Newell, Pania},

  abstractNote = {Porous amorphous silica (a-SiO2) is of both fundamental and practical interests, as they exhibit a large specific surface area and tunable porous network. However, the brittle nature of a-SiO2 and the presence of pre-existing cracks at both micro- and nano-scales lead to complex mechanical behavior. Here, we systematically investigate the effects of pre-existing crack and its orientation on the mechanical properties of a-SiO2 with varying pore shapes using reactive molecular dynamics simulations. We demonstrate that pore shape will primarily influence the Young’s modulus (E) and critical energy release rate (GIC). We further investigate the impact of pore shape and crack orientation by local characterization of the structural parameters. By defining the high stress and inter-mediate regions, the overall mechanical properties are found to be greatly influenced by the pore shape which can be reflected through the spatial distribution of von Mises stress. Overall, GIC is found to increase with the increase of ligament length (also known as pore wall thickness). Meanwhile, the effect of the pre-existing crack on the crack propagation process is confirmed by analyzing the density distribution evolution. These results highlight the interplay between pore morphology and crack orientation in controlling the fracture behaviors in brittle porous materials.},

  doi          = {10.1016/j.engfracmech.2021.107749},

  journal      = {Engineering Fracture Mechanics},

  number       = ,

  volume       = 250,

  place        = {United States},

  year         = {Thu Apr 22 00:00:00 EDT 2021},

  month        = {Thu Apr 22 00:00:00 EDT 2021}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (Publisher)

Accepted Manuscript (DOE)

Publisher's Version of Record

https://doi.org/10.1016/j.engfracmech.2021.107749

Other availability

Search WorldCat to find libraries that may hold this journal

Save / Share:

Export Metadata

Save to My Library

Works referenced in this record:

Dielectric property-microstructure relationship for nanoporous silica based thin films
journal, May 2004

Fisher, I.; Kaplan, W. D.; Eizenberg, M.
Journal of Applied Physics, Vol. 95, Issue 10
DOI: 10.1063/1.1699491

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
DOI: 10.1029/2018JB016120

Charge equilibration for molecular dynamics simulations
journal, April 1991

Rappe, Anthony K.; Goddard, William A.
The Journal of Physical Chemistry, Vol. 95, Issue 8
DOI: 10.1021/j100161a070

Capturing material toughness by molecular simulation: accounting for large yielding effects and limits
journal, August 2015

Brochard, Laurent; Hantal, György; Laubie, Hadrien
International Journal of Fracture, Vol. 194, Issue 2
DOI: 10.1007/s10704-015-0045-y

Computations of effective moduli for microcracked materials: a boundary element approach
journal, February 1996

Renaud, V.; Kondo, D.; Henry, J. P.
Computational Materials Science, Vol. 5, Issue 1-3
DOI: 10.1016/0927-0256(95)00074-7

Numerical modeling of essential work of fracture on ductile polymeric films
journal, May 2019

Hossain, Mohammad Motaher; Kadam, Akash Abaji; Lee, Chin-Fu
Engineering Fracture Mechanics, Vol. 212
DOI: 10.1016/j.engfracmech.2019.03.034

Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995

Plimpton, Steve
Journal of Computational Physics, Vol. 117, Issue 1
DOI: 10.1006/jcph.1995.1039

Effect of Domain Size, Boundary, and Loading Conditions on Mechanical Properties of Amorphous Silica: A Reactive Molecular Dynamics Study
journal, December 2019

Vo, Truong; Reeder, Brett; Damone, Angelo
Nanomaterials, Vol. 10, Issue 1
DOI: 10.3390/nano10010054

Comparison of techniques to characterise the density, porosity and elastic modulus of porous low-k SiO2 xerogel films
journal, January 2002

Murray, C.; Flannery, C.; Streiter, I.
Microelectronic Engineering, Vol. 60, Issue 1-2
DOI: 10.1016/S0167-9317(01)00589-5

Intrinsic Nano-Ductility of Glasses: The Critical Role of Composition
journal, February 2015

Wang, Bu; Yu, Yingtian; Lee, Young Jea
Frontiers in Materials, Vol. 2
DOI: 10.3389/fmats.2015.00011

Fracture behaviour of polyethylene naphthalate (PEN)
journal, January 2002

Arkhireyeva, A.; Hashemi, S.
Polymer, Vol. 43, Issue 2
DOI: 10.1016/S0032-3861(01)00623-1

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
DOI: 10.1016/j.engfracmech.2018.12.025

Elastic Properties of Porous Silica Derived from Colloidal Gels
journal, November 1990

Ashkin, Daniel; Haber, Richard A.; Wachtman, John B.
Journal of the American Ceramic Society, Vol. 73, Issue 11
DOI: 10.1111/j.1151-2916.1990.tb06464.x

SiO2-aerogels: Modifications and applications
journal, May 1990

Fricke, J.
Journal of Non-Crystalline Solids, Vol. 121, Issue 1-3
DOI: 10.1016/0022-3093(90)90129-A

Influence of laser nanostructured diamond tools on the cutting behavior of silicon by molecular dynamics simulation
journal, January 2017

Dai, Houfu; Chen, Genyu; Li, Shaobo
RSC Advances, Vol. 7, Issue 25
DOI: 10.1039/C6RA27070K

Porous low dielectric constant materials for microelectronics
journal, November 2005

Baklanov, Mikhail R.; Maex, Karen
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 364, Issue 1838
DOI: 10.1098/rsta.2005.1679

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
DOI: 10.1016/j.jnoncrysol.2015.03.031

A numerical simulation for effective elastic moduli of plates with various distributions and sizes of cracks
journal, December 2004

Shen, Lianxi; Li, Jackie
International Journal of Solids and Structures, Vol. 41, Issue 26
DOI: 10.1016/j.ijsolstr.2004.02.016

ReaxFF Molecular Dynamics Simulations of Hydroxylation Kinetics for Amorphous and Nano-Silica Structure, and Its Relations with Atomic Strain Energy
journal, December 2015

Yeon, Jejoon; van Duin, Adri C. T.
The Journal of Physical Chemistry C, Vol. 120, Issue 1
DOI: 10.1021/acs.jpcc.5b09784

Numerical analysis of interaction and coalescence of numerous microcracks
journal, August 2005

Ma, Lin; Wang, Xuyue; Feng, Xi-Qiao
Engineering Fracture Mechanics, Vol. 72, Issue 12
DOI: 10.1016/j.engfracmech.2004.08.009

The effect of cracks on the compressibility of rock
journal, January 1965

Walsh, J. B.
Journal of Geophysical Research, Vol. 70, Issue 2
DOI: 10.1029/JZ070i002p00381

The virial theorem and stress calculation in molecular dynamics
journal, February 1979

Tsai, D. H.
The Journal of Chemical Physics, Vol. 70, Issue 3
DOI: 10.1063/1.437577

The Porosity Dependence of Physical Properties of Materials: A Summary Review
journal, September 1995

Rice, Roy W.
Key Engineering Materials, Vol. 115
DOI: 10.4028/www.scientific.net/KEM.115.1

Optical-field-induced current in dielectrics
journal, December 2012

Schiffrin, Agustin; Paasch-Colberg, Tim; Karpowicz, Nicholas
Nature, Vol. 493, Issue 7430
DOI: 10.1038/nature11567

Nanostructure-mediated drug delivery
journal, March 2005

Hughes, Gareth A.
Nanomedicine: Nanotechnology, Biology and Medicine, Vol. 1, Issue 1
DOI: 10.1016/j.nano.2004.11.009

Synthesis of hydrogen-permselective membranes by modified chemical vapor deposition. Microstructure and permselectivity of silica/carbon/Vycor membranes
journal, May 1992

Megiris, Constantin E.; Glezer, Johannes H. E.
Industrial & Engineering Chemistry Research, Vol. 31, Issue 5
DOI: 10.1021/ie00005a009

New insights into the sol–gel condensation of silica by reactive molecular dynamics simulations
journal, June 2018

Du, Tao; Li, Hui; Sant, Gaurav
The Journal of Chemical Physics, Vol. 148, Issue 23
DOI: 10.1063/1.5027583

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
DOI: 10.1038/s41578-018-0029-4

Nanoscale damage during fracture in silica glass
journal, July 2006

Bonamy, D.; Prades, S.; Rountree, C. L.
International Journal of Fracture, Vol. 140, Issue 1-4
DOI: 10.1007/s10704-006-6579-2

On the Dependence of the Elastic Properties of a Porous rock on the Compressibility of the pore Fluid
journal, August 1975

Brown, Robert J. S.; Korringa, Jan
GEOPHYSICS, Vol. 40, Issue 4
DOI: 10.1190/1.1440551

Nanoscale void nucleation and growth and crack tip stress evolution ahead of a growing crack in a single crystal
journal, February 2008

Xu, Shaowen; Deng, Xiaomin
Nanotechnology, Vol. 19, Issue 11
DOI: 10.1088/0957-4484/19/11/115705

Gas Storage in Nanoporous Materials
journal, June 2008

Morris, Russell E.; Wheatley, Paul S.
Angewandte Chemie International Edition, Vol. 47, Issue 27
DOI: 10.1002/anie.200703934

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
DOI: 10.1016/j.actamat.2019.07.049

The numerical calculation of two-dimensional effective moduli for microcracked solids
journal, May 1996

Huang, Y.; Chandra, A.; Jiang, Z. Q.
International Journal of Solids and Structures, Vol. 33, Issue 11
DOI: 10.1016/0020-7683(95)00110-7

Molecular scale insight of pore morphology relation with mechanical properties of amorphous silica using ReaxFF
journal, October 2020

Vo, Truong; He, Bang; Blum, Michael
Computational Materials Science, Vol. 183
DOI: 10.1016/j.commatsci.2020.109881

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
DOI: 10.1021/jp004368u

Computational Analysis Methods in Atomistic Modeling of Crystals
journal, December 2013

Stukowski, Alexander
JOM, Vol. 66, Issue 3
DOI: 10.1007/s11837-013-0827-5

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
DOI: 10.1007/s10853-016-0242-8

Atomistic simulations of fatigue crack growth and the associated fatigue crack tip stress evolution in magnesium single crystals
journal, August 2011

Tang, Tian; Kim, Sungho; Jordon, J. B.
Computational Materials Science, Vol. 50, Issue 10
DOI: 10.1016/j.commatsci.2011.05.016

Molecular dynamics studies of brittle fracture in vitreous silica: Review and recent progress
journal, June 2005

Muralidharan, Krishna; Simmons, J. H.; Deymier, P. A.
Journal of Non-Crystalline Solids, Vol. 351, Issue 18
DOI: 10.1016/j.jnoncrysol.2005.03.026

Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool
journal, December 2009

Stukowski, Alexander
Modelling and Simulation in Materials Science and Engineering, Vol. 18, Issue 1
DOI: 10.1088/0965-0393/18/1/015012

A numerical-homogenization based phase-field fracture modeling of linear elastic heterogeneous porous media
journal, April 2020

He, Bang; Schuler, Louis; Newell, Pania
Computational Materials Science, Vol. 176
DOI: 10.1016/j.commatsci.2020.109519

The influence of crack-orientation distribution on the mechanical properties of pre-cracked brittle media
journal, October 2016

Zeng, Xiaguang; Wei, Yujie
International Journal of Solids and Structures, Vol. 96
DOI: 10.1016/j.ijsolstr.2016.06.022

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
DOI: 10.1063/1.3407433

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
DOI: 10.1016/j.jnoncrysol.2016.03.026

A Review on Brittle Fracture Nanomechanics by All-Atom Simulations
journal, July 2019

Patil, Sandeep P.; Heider, Yousef
Nanomaterials, Vol. 9, Issue 7
DOI: 10.3390/nano9071050

Multiscale modeling of bone fracture using cohesive finite elements
journal, May 2013

Ural, Ani; Mischinski, Susan
Engineering Fracture Mechanics, Vol. 103
DOI: 10.1016/j.engfracmech.2012.05.008

Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques
journal, April 2012

Aktulga, H. M.; Fogarty, J. C.; Pandit, S. A.
Parallel Computing, Vol. 38, Issue 4-5
DOI: 10.1016/j.parco.2011.08.005

Fracture Surface Energy of Glass
journal, February 1969

Wiederhorn, S. M.
Journal of the American Ceramic Society, Vol. 52, Issue 2
DOI: 10.1111/j.1151-2916.1969.tb13350.x

Dependences of Young’s modulus of porous silica low dielectric constant films on skeletal structure and porosity
journal, December 2006

Takada, Syozo; Hata, Nobuhiro; Seino, Yutaka
Journal of Applied Physics, Vol. 100, Issue 12
DOI: 10.1063/1.2401660

Subwavelength-diameter silica wires for low-loss optical wave guiding
journal, December 2003

Tong, Limin; Gattass, Rafael R.; Ashcom, Jonathan B.
Nature, Vol. 426, Issue 6968, p. 816-819
DOI: 10.1038/nature02193

Nanoporous Silica-Supported Nanometric Palladium: Synthesis, Characterization, and Catalytic Deep Oxidation of Benzene
journal, March 2005

Li, Jin-Jun; Xu, Xiu-Yan; Jiang, Zheng
Environmental Science & Technology, Vol. 39, Issue 5
DOI: 10.1021/es0491174

The Phenomena of Rupture and Flow in Solids
journal, January 1921

Griffith, A. A.
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 221, Issue 582-593
DOI: 10.1098/rsta.1921.0006

Similar Records in DOE PAGES and OSTI.GOV collections:

Molecular scale insight of pore morphology relation with mechanical properties of amorphous silica using ReaxFF

Journal Article Vo, Truong ; He, Bang ; Blum, Michael ; ... - Computational Materials Science

Porous materials are typically heterogeneous and they contain large variations of micro-/nano-pore structures, causing complicated behaviors. In continuum models, most mechanical properties of porous materials are estimated based on porosity, while the variations of micro/nano structures are ignored. That could be problematic as the microscopic heterogeneity may affect the mechanical response of porous materials. Thus, understanding micro/nano heterogeneity impact has been the focus in many scientific and engineering subjects. In the present study, we investigated the effect of nanopore structure (including pore shape and orientation) as well as porosity on mechanical properties of amorphous silica (a-SiO₂). The pore sizes inmore »« less
Cited by 7
https://doi.org/10.1016/j.commatsci.2020.109881

Full Text Available
Investigation of fracture in porous materials: a phase-field fracture study informed by ReaxFF

Journal Article He, Bang ; Vo, Truong ; Newell, Pania - Engineering with Computers

Microscopic features (e.g, pore shapes, sizes, and distribution) in porous material substantially affect the overall mechanical properties such as stiffness and strength. In turn, these material properties determine the macroscopic behaviors of fracture in the porous material. In certain cases, macroscopic properties can be derived from the porous skeleton and void ratio (i.e., porosity), but in many other cases, such derivation is a challenging task. This paper presents a numerical investigation of microporosity and micropore shapes effect on the macrofracture behavior in porous amorphous silica. For this study, we extend the recently-proposed combined molecular dynamic (MD) and phase-field (PF) fracturemore »« less
https://doi.org/10.1007/s00366-022-01708-4

Full Text Available
Microstructure Anisotropy Effects on Fracture and Fatigue Mechanisms in Shape Memory Alloy Martensites

Technical Report Brinson, L. Catherine ; Stebner, Aaron P.

The chief scientific object was to investigate the fatigue and fracture mechanisms in NiTi shape memory alloys, in the presence of stress concentrating factors such as micro-pores and notches. In particular, the interactions between structure (factors related to the geometry of the specimen, such as holes, pores and notches) and microstructure (related to properties of the material such as grains, secondary phases, twins) in influencing the inelastic deformation, leading up to fracture in NiTi was examined. Primarily, there were two major thrusts. The first thrust focused on fracture behavior in Shape Memory Alloys where the high crystal symmetry cubic phasemore »« less
https://doi.org/10.2172/1579299

Full Text Available
Post-forming Room Temperature Brittle Fracture in a High-Strength Low-Alloy Steel Sheet After Various Forming Modes

Journal Article Charpentier, Philippe L., E-mail: philcharp@verizon.net - Journal of Materials Engineering and Performance

The effects of various sheet forming modes on the post-forming room temperature fracture behavior of a 550-MPa yield strength high-strength low-alloy (HSLA) steel are investigated. In-plane biaxial stretching, plane strain (cold rolling), uniaxial tension, cylindrical cup drawing, and in-plane compression (IPC) are examined up to a von Mises effective prestrain ε{sub eff} = 0.7. Most of the results pertain to sub-size Charpy-type impact specimens prepared from the prestrained material. After sufficiently large prestrains, the fracture behavior is highly anisotropic. Low-energy fracture modes, namely cleavage and intergranular fracture, occur after all modes of prestraining along plane directions that are perpendicular to the principalmore »« less
https://doi.org/10.1007/S11665-019-04445-W
The relationship between thin-skinned tectonics and pre-existing basement structures--A finite element model

Conference Boehi, D B - Geological Society of America, Abstracts with Programs; (United States)

A Finite Element Model is presented which explains the relationship between pre-existing basement structures and thin-skinned tectonics. It is shown that topography and reactivated structures in the basement strongly influence the geometry of overlaying structures during thin-skinned thrust tectonics by affecting the local stress field. During thrusting the overall stress field is compressive; however, the presence of basement structures can cause local tension which produces cracks and increases in pore volume. Cataclastic deformation and cracking occur in brittle and viscous horizons. At the nucleation-point of thrust-ramps, deformation begins with diffuse cracking. The cracks soften the material and faulting appears inmore »« less

Similar Records

Title: Nanomechanical investigation of the interplay between pore morphology and crack orientation of amorphous silica

Abstract

Citation Formats

Dielectric property-microstructure relationship for nanoporous silica based thin films journal, May 2004

Chemical Effects on Subcritical Fracture in Silica From Molecular Dynamics Simulations journal, November 2018

Charge equilibration for molecular dynamics simulations journal, April 1991

Capturing material toughness by molecular simulation: accounting for large yielding effects and limits journal, August 2015

Computations of effective moduli for microcracked materials: a boundary element approach journal, February 1996

Numerical modeling of essential work of fracture on ductile polymeric films journal, May 2019

Fast Parallel Algorithms for Short-Range Molecular Dynamics journal, March 1995

Effect of Domain Size, Boundary, and Loading Conditions on Mechanical Properties of Amorphous Silica: A Reactive Molecular Dynamics Study journal, December 2019

Comparison of techniques to characterise the density, porosity and elastic modulus of porous low-k SiO2 xerogel films journal, January 2002

Intrinsic Nano-Ductility of Glasses: The Critical Role of Composition journal, February 2015

Fracture behaviour of polyethylene naphthalate (PEN) journal, January 2002

Effects of surface crack on the mechanical properties of Silica: A molecular dynamics simulation study journal, February 2019

Elastic Properties of Porous Silica Derived from Colloidal Gels journal, November 1990

SiO2-aerogels: Modifications and applications journal, May 1990

Influence of laser nanostructured diamond tools on the cutting behavior of silicon by molecular dynamics simulation journal, January 2017

Porous low dielectric constant materials for microelectronics journal, November 2005

Fracture toughness of calcium–silicate–hydrate from molecular dynamics simulations journal, July 2015

A numerical simulation for effective elastic moduli of plates with various distributions and sizes of cracks journal, December 2004

ReaxFF Molecular Dynamics Simulations of Hydroxylation Kinetics for Amorphous and Nano-Silica Structure, and Its Relations with Atomic Strain Energy journal, December 2015

Numerical analysis of interaction and coalescence of numerous microcracks journal, August 2005

The effect of cracks on the compressibility of rock journal, January 1965

The virial theorem and stress calculation in molecular dynamics journal, February 1979

The Porosity Dependence of Physical Properties of Materials: A Summary Review journal, September 1995

Optical-field-induced current in dielectrics journal, December 2012

Nanostructure-mediated drug delivery journal, March 2005

Synthesis of hydrogen-permselective membranes by modified chemical vapor deposition. Microstructure and permselectivity of silica/carbon/Vycor membranes journal, May 1992

New insights into the sol–gel condensation of silica by reactive molecular dynamics simulations journal, June 2018

Size effects on the fracture of microscale and nanoscale materials journal, July 2018

Nanoscale damage during fracture in silica glass journal, July 2006

On the Dependence of the Elastic Properties of a Porous rock on the Compressibility of the pore Fluid journal, August 1975

Nanoscale void nucleation and growth and crack tip stress evolution ahead of a growing crack in a single crystal journal, February 2008

Gas Storage in Nanoporous Materials journal, June 2008

Effects of water on the mechanical properties of silica glass using molecular dynamics journal, October 2019

The numerical calculation of two-dimensional effective moduli for microcracked solids journal, May 1996

Molecular scale insight of pore morphology relation with mechanical properties of amorphous silica using ReaxFF journal, October 2020

ReaxFF: A Reactive Force Field for Hydrocarbons journal, October 2001

Computational Analysis Methods in Atomistic Modeling of Crystals journal, December 2013

Molecular dynamics simulations of the structure and mechanical properties of silica glass using ReaxFF journal, July 2016

Atomistic simulations of fatigue crack growth and the associated fatigue crack tip stress evolution in magnesium single crystals journal, August 2011

Molecular dynamics studies of brittle fracture in vitreous silica: Review and recent progress journal, June 2005

Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool journal, December 2009

A numerical-homogenization based phase-field fracture modeling of linear elastic heterogeneous porous media journal, April 2020

The influence of crack-orientation distribution on the mechanical properties of pre-cracked brittle media journal, October 2016

A reactive molecular dynamics simulation of the silica-water interface journal, May 2010

Revisiting silica with ReaxFF: Towards improved predictions of glass structure and properties via reactive molecular dynamics journal, July 2016

A Review on Brittle Fracture Nanomechanics by All-Atom Simulations journal, July 2019

Multiscale modeling of bone fracture using cohesive finite elements journal, May 2013

Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques journal, April 2012

Fracture Surface Energy of Glass journal, February 1969

Dependences of Young’s modulus of porous silica low dielectric constant films on skeletal structure and porosity journal, December 2006

Subwavelength-diameter silica wires for low-loss optical wave guiding journal, December 2003

Nanoporous Silica-Supported Nanometric Palladium: Synthesis, Characterization, and Catalytic Deep Oxidation of Benzene journal, March 2005

The Phenomena of Rupture and Flow in Solids journal, January 1921

Dielectric property-microstructure relationship for nanoporous silica based thin films
journal, May 2004

Chemical Effects on Subcritical Fracture in Silica From Molecular Dynamics Simulations
journal, November 2018

Charge equilibration for molecular dynamics simulations
journal, April 1991

Capturing material toughness by molecular simulation: accounting for large yielding effects and limits
journal, August 2015

Computations of effective moduli for microcracked materials: a boundary element approach
journal, February 1996

Numerical modeling of essential work of fracture on ductile polymeric films
journal, May 2019

Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995

Effect of Domain Size, Boundary, and Loading Conditions on Mechanical Properties of Amorphous Silica: A Reactive Molecular Dynamics Study
journal, December 2019

Comparison of techniques to characterise the density, porosity and elastic modulus of porous low-k SiO2 xerogel films
journal, January 2002

Intrinsic Nano-Ductility of Glasses: The Critical Role of Composition
journal, February 2015

Fracture behaviour of polyethylene naphthalate (PEN)
journal, January 2002

Effects of surface crack on the mechanical properties of Silica: A molecular dynamics simulation study
journal, February 2019

Elastic Properties of Porous Silica Derived from Colloidal Gels
journal, November 1990

SiO2-aerogels: Modifications and applications
journal, May 1990

Influence of laser nanostructured diamond tools on the cutting behavior of silicon by molecular dynamics simulation
journal, January 2017

Porous low dielectric constant materials for microelectronics
journal, November 2005

Fracture toughness of calcium–silicate–hydrate from molecular dynamics simulations
journal, July 2015

A numerical simulation for effective elastic moduli of plates with various distributions and sizes of cracks
journal, December 2004

ReaxFF Molecular Dynamics Simulations of Hydroxylation Kinetics for Amorphous and Nano-Silica Structure, and Its Relations with Atomic Strain Energy
journal, December 2015

Numerical analysis of interaction and coalescence of numerous microcracks
journal, August 2005

The effect of cracks on the compressibility of rock
journal, January 1965

The virial theorem and stress calculation in molecular dynamics
journal, February 1979

The Porosity Dependence of Physical Properties of Materials: A Summary Review
journal, September 1995

Optical-field-induced current in dielectrics
journal, December 2012

Nanostructure-mediated drug delivery
journal, March 2005

Synthesis of hydrogen-permselective membranes by modified chemical vapor deposition. Microstructure and permselectivity of silica/carbon/Vycor membranes
journal, May 1992

New insights into the sol–gel condensation of silica by reactive molecular dynamics simulations
journal, June 2018

Size effects on the fracture of microscale and nanoscale materials
journal, July 2018

Nanoscale damage during fracture in silica glass
journal, July 2006

On the Dependence of the Elastic Properties of a Porous rock on the Compressibility of the pore Fluid
journal, August 1975

Nanoscale void nucleation and growth and crack tip stress evolution ahead of a growing crack in a single crystal
journal, February 2008

Gas Storage in Nanoporous Materials
journal, June 2008

Effects of water on the mechanical properties of silica glass using molecular dynamics
journal, October 2019

The numerical calculation of two-dimensional effective moduli for microcracked solids
journal, May 1996

Molecular scale insight of pore morphology relation with mechanical properties of amorphous silica using ReaxFF
journal, October 2020

ReaxFF: A Reactive Force Field for Hydrocarbons
journal, October 2001

Computational Analysis Methods in Atomistic Modeling of Crystals
journal, December 2013

Molecular dynamics simulations of the structure and mechanical properties of silica glass using ReaxFF
journal, July 2016

Atomistic simulations of fatigue crack growth and the associated fatigue crack tip stress evolution in magnesium single crystals
journal, August 2011

Molecular dynamics studies of brittle fracture in vitreous silica: Review and recent progress
journal, June 2005

Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool
journal, December 2009

A numerical-homogenization based phase-field fracture modeling of linear elastic heterogeneous porous media
journal, April 2020

The influence of crack-orientation distribution on the mechanical properties of pre-cracked brittle media
journal, October 2016

A reactive molecular dynamics simulation of the silica-water interface
journal, May 2010

Revisiting silica with ReaxFF: Towards improved predictions of glass structure and properties via reactive molecular dynamics
journal, July 2016

A Review on Brittle Fracture Nanomechanics by All-Atom Simulations
journal, July 2019

Multiscale modeling of bone fracture using cohesive finite elements
journal, May 2013

Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques
journal, April 2012

Fracture Surface Energy of Glass
journal, February 1969

Dependences of Young’s modulus of porous silica low dielectric constant films on skeletal structure and porosity
journal, December 2006

Subwavelength-diameter silica wires for low-loss optical wave guiding
journal, December 2003

Nanoporous Silica-Supported Nanometric Palladium: Synthesis, Characterization, and Catalytic Deep Oxidation of Benzene
journal, March 2005

The Phenomena of Rupture and Flow in Solids
journal, January 1921