3D simulation of cracks and fractures in a molecular solid under stress and compression

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

Using molecular mechanics, we study the evolution and propagation of cracks and fractures in a three-dimensional molecular sheet of ice under stress and compression. We use an approximate 6-12 Lennard-Jones potential for a pair of ice molecules to derive dynamical equations for the ice molecules in the solid. The resulting systems of nonlinear ordinary differential equations are then used to simulate the evolution and propagation of cracks and fractures in the solid. In the computer examples, we compare dynamical responses when the solid sheet of ice has a slot or does not have a slot. The mechanisms for development of both cracks and fractures are presented and discussed. In addition, the buckling effect is seen clearly in the results.

Original languageEnglish
Pages (from-to)638-650
Number of pages13
JournalComputers and Mathematics with Applications
Volume54
Issue number5
DOIs
StatePublished - 1 Sep 2007

Fingerprint

Ice
Crack
Compaction
Compression
Cracks
Crack propagation
Simulation
Molecules
Propagation
Lennard-Jones potential
Lennard-Jones Potential
Molecular Mechanics
Molecular mechanics
Nonlinear Ordinary Differential Equations
Buckling
Ordinary differential equations
Three-dimensional

Keywords

  • Cracks
  • Fractures
  • Molecular mechanics simulation
  • Molecular model

Cite this

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3D simulation of cracks and fractures in a molecular solid under stress and compression. / Korlie, Mark.

In: Computers and Mathematics with Applications, Vol. 54, No. 5, 01.09.2007, p. 638-650.

Research output: Contribution to journalArticle

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