Atomic-scale interaction of a crack and an infiltrating fluid

Jones, R. E.; Tucker, W. C.; Rimsza, J. M.; Criscenti, L. J.

doi:10.1016/j.cpletx.2018.100005

Title: Atomic-scale interaction of a crack and an infiltrating fluid

Abstract

In this work we investigate the Orowan hypothesis, that decreases in surface energy due to surface adsorbates lead directly to lowered fracture toughness, at an atomic/molecular level. We employ a Lennard-Jones system with a slit crack and an infiltrating fluid, nominally with gold-water properties, and explore steric effects by varying the soft radius of fluid particles and the influence of surface energy/hydrophobicity via the solid–fluid binding energy. Using previously developed methods, we employ the J-integral to quantify the sensitivity of fracture toughness to the influence of the fluid on the crack tip, and exploit dimensionless scaling to discover universal trends in behavior.

Authors:: Jones, R. E.; Tucker, W. C.; Rimsza, J. M.; Criscenti, L. J.

Publication Date:: 2019-01-01

Research Org.:: Sandia National Lab. (SNL-CA), Livermore, CA (United States); Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Sponsoring Org.:: USDOE National Nuclear Security Administration (NNSA); SNL Laboratory Directed Research and Development (LDRD) Program

OSTI Identifier:: 1531032

Alternate Identifier(s):: OSTI ID: 1502971

Report Number(s):: SAND-2019-2907J
Journal ID: ISSN 2590-1419; S2590141918300059; 100005; PII: S2590141918300059

Grant/Contract Number:: NA-0003525; NA0003525

Resource Type:: Published Article

Journal Name:: Chemical Physics Letters: X

Additional Journal Information:: Journal Name: Chemical Physics Letters: X Journal Volume: 1 Journal Issue: C; Journal ID: ISSN 2590-1419

Publisher:: Elsevier

Country of Publication:: Netherlands

Language:: English

Subject:: 74 ATOMIC AND MOLECULAR PHYSICS

Citation Formats


                    Jones, R. E., Tucker, W. C., Rimsza, J. M., and Criscenti, L. J. Atomic-scale interaction of a crack and an infiltrating fluid.  Netherlands: N. p., 2019. 
        Web.  doi:10.1016/j.cpletx.2018.100005.

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                    Jones, R. E., Tucker, W. C., Rimsza, J. M., & Criscenti, L. J. Atomic-scale interaction of a crack and an infiltrating fluid.  Netherlands.  doi:https://doi.org/10.1016/j.cpletx.2018.100005

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                    Jones, R. E., Tucker, W. C., Rimsza, J. M., and Criscenti, L. J. Tue .  
        "Atomic-scale interaction of a crack and an infiltrating fluid".  Netherlands.  doi:https://doi.org/10.1016/j.cpletx.2018.100005.

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@article{osti_1531032,

  title        = {Atomic-scale interaction of a crack and an infiltrating fluid},

  author       = {Jones, R. E. and Tucker, W. C. and Rimsza, J. M. and Criscenti, L. J.},

  abstractNote = {In this work we investigate the Orowan hypothesis, that decreases in surface energy due to surface adsorbates lead directly to lowered fracture toughness, at an atomic/molecular level. We employ a Lennard-Jones system with a slit crack and an infiltrating fluid, nominally with gold-water properties, and explore steric effects by varying the soft radius of fluid particles and the influence of surface energy/hydrophobicity via the solid–fluid binding energy. Using previously developed methods, we employ the J-integral to quantify the sensitivity of fracture toughness to the influence of the fluid on the crack tip, and exploit dimensionless scaling to discover universal trends in behavior.},

  doi          = {10.1016/j.cpletx.2018.100005},

  journal      = {Chemical Physics Letters: X},

  number       = C,

  volume       = 1,

  place        = {Netherlands},

  year         = {2019},

  month        = {1}

}

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Works referenced in this record:

Mechanics of strength-degrading contact flaws in silicon
journal, July 1981

Lawn, B. R.; Marshall, D. B.; Chantikul, P.
Journal of Materials Science, Vol. 16, Issue 7
DOI: 10.1007/BF00540623

Microindentation for Fracture and Stress‐Corrosion Cracking Studies in Single‐Crystal Silicon
journal, September 1987

Wong, B.; Holbrook, R. J.
Journal of The Electrochemical Society, Vol. 134, Issue 9
DOI: 10.1149/1.2100861

Surface Structure and Stability of Partially Hydroxylated Silica Surfaces
journal, April 2017

Rimsza, J. M.; Jones, R. E.; Criscenti, L. J.
Langmuir, Vol. 33, Issue 15
DOI: 10.1021/acs.langmuir.7b00041

A molecular interpretation of stress corrosion in silica
journal, February 1982

Michalske, Terry A.; Freiman, Stephen W.
Nature, Vol. 295, Issue 5849
DOI: 10.1038/295511a0

A material frame approach for evaluating continuum variables in atomistic simulations
journal, March 2010

Zimmerman, Jonathan A.; Jones, Reese E.; Templeton, Jeremy A.
Journal of Computational Physics, Vol. 229, Issue 6
DOI: 10.1016/j.jcp.2009.11.039

Influence of scribe damage on pits formed by immersion of Si in HF solution
journal, July 1986

Sawada, R.
Journal of Applied Physics, Vol. 60, Issue 1
DOI: 10.1063/1.337662

The two-phase model for calculating thermodynamic properties of liquids from molecular dynamics: Validation for the phase diagram of Lennard-Jones fluids
journal, December 2003

Lin, Shiang-Tai; Blanco, Mario; Goddard, William A.
The Journal of Chemical Physics, Vol. 119, Issue 22
DOI: 10.1063/1.1624057

Laser‐based and thermal studies of stress corrosion in vitreous silica
journal, October 1985

Fisk, G. A.; Michalske, T. A.
Journal of Applied Physics, Vol. 58, Issue 7
DOI: 10.1063/1.335860

The construction and application of an atomistic J-integral via Hardy estimates of continuum fields
journal, September 2010

Jones, Reese E.; Zimmerman, Jonathan A.
Journal of the Mechanics and Physics of Solids, Vol. 58, Issue 9
DOI: 10.1016/j.jmps.2010.06.001

The Fatigue of Glass Under Stress
journal, September 1944

Orowan, E.
Nature, Vol. 154, Issue 3906
DOI: 10.1038/154341a0

Stress‐corrosion cracking in silicon
journal, May 1990

Thouless, M. D.; Cook, R. F.
Applied Physics Letters, Vol. 56, Issue 20
DOI: 10.1063/1.103035

The structure of silicon surfaces from (001) to (111)
journal, December 1997

Baski, A. A.; Erwin, S. C.; Whitman, L. J.
Surface Science, Vol. 392, Issue 1-3
DOI: 10.1016/S0039-6028(97)00499-8

Steric Effects in Stress Corrosion Fracture of Glass
journal, October 1987

Michalske, Terry A.; Bunker, Bruce C.
Journal of the American Ceramic Society, Vol. 70, Issue 10
DOI: 10.1111/j.1151-2916.1987.tb04879.x

Comparison of simple potential functions for simulating liquid water
journal, July 1983

Jorgensen, William L.; Chandrasekhar, Jayaraman; Madura, Jeffry D.
The Journal of Chemical Physics, Vol. 79, Issue 2
DOI: 10.1063/1.445869

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Title: Atomic-scale interaction of a crack and an infiltrating fluid

Abstract

Citation Formats

Mechanics of strength-degrading contact flaws in silicon journal, July 1981

Microindentation for Fracture and Stress‐Corrosion Cracking Studies in Single‐Crystal Silicon journal, September 1987

Surface Structure and Stability of Partially Hydroxylated Silica Surfaces journal, April 2017

A molecular interpretation of stress corrosion in silica journal, February 1982

A material frame approach for evaluating continuum variables in atomistic simulations journal, March 2010

Influence of scribe damage on pits formed by immersion of Si in HF solution journal, July 1986

The two-phase model for calculating thermodynamic properties of liquids from molecular dynamics: Validation for the phase diagram of Lennard-Jones fluids journal, December 2003

Laser‐based and thermal studies of stress corrosion in vitreous silica journal, October 1985

The construction and application of an atomistic J-integral via Hardy estimates of continuum fields journal, September 2010

The Fatigue of Glass Under Stress journal, September 1944

Stress‐corrosion cracking in silicon journal, May 1990

The structure of silicon surfaces from (001) to (111) journal, December 1997

Steric Effects in Stress Corrosion Fracture of Glass journal, October 1987

Comparison of simple potential functions for simulating liquid water journal, July 1983

Mechanics of strength-degrading contact flaws in silicon
journal, July 1981

Microindentation for Fracture and Stress‐Corrosion Cracking Studies in Single‐Crystal Silicon
journal, September 1987

Surface Structure and Stability of Partially Hydroxylated Silica Surfaces
journal, April 2017

A molecular interpretation of stress corrosion in silica
journal, February 1982

A material frame approach for evaluating continuum variables in atomistic simulations
journal, March 2010

Influence of scribe damage on pits formed by immersion of Si in HF solution
journal, July 1986

The two-phase model for calculating thermodynamic properties of liquids from molecular dynamics: Validation for the phase diagram of Lennard-Jones fluids
journal, December 2003

Laser‐based and thermal studies of stress corrosion in vitreous silica
journal, October 1985

The construction and application of an atomistic J-integral via Hardy estimates of continuum fields
journal, September 2010

The Fatigue of Glass Under Stress
journal, September 1944

Stress‐corrosion cracking in silicon
journal, May 1990

The structure of silicon surfaces from (001) to (111)
journal, December 1997

Steric Effects in Stress Corrosion Fracture of Glass
journal, October 1987

Comparison of simple potential functions for simulating liquid water
journal, July 1983