skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

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:
; ; ;
Publication Date:
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.
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
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.
@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}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: https://doi.org/10.1016/j.cpletx.2018.100005

Save / Share:

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


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


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


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


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


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