An atomistic J-integral at finite temperature based on Hardy estimates of continuum fields.
J Phys Condens Matter
; 23(1): 015002, 2011 Jan 12.
Article
in En
| MEDLINE
| ID: mdl-21406817
ABSTRACT
In this work we apply a material-frame, kernel-based estimator of continuum fields to atomic data in order to estimate the J-integral for the analysis of an atomically sharp crack at finite temperatures. Instead of the potential energy appropriate for zero temperature calculations, we employ the quasi-harmonic free energy as an estimator of the Helmholtz free energy required by the Eshelby stress in isothermal conditions. We employ the simplest of the quasi-harmonic models, the local harmonic model of LeSar and co-workers, and verify that it is adequate for correction of the zero temperature J-integral expression for various deformation states for our Lennard-Jones test material. We show that this method has the properties of consistency among the energy, stress and deformation fields; path independence of the contour integrals of the Eshelby stress; and excellent correlation with linear elastic fracture mechanics theory.
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Language:
En
Journal:
J Phys Condens Matter
Journal subject:
BIOFISICA
Year:
2011
Type:
Article
Affiliation country:
United States