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Lattice statics Green's function method for calculation of atomistic structure of grain boundary interfaces in solids: Part II. Anharmonic theory

Published online by Cambridge University Press:  31 January 2011

V. K. Tewary  and
E. R. Fuller Jr.
V. K. Tewary
Affiliation:
Institute for Materials Science and Engineering, National Institute of Standards and Technology, Gaithersburg, Maryland 20899
E. R. Fuller Jr.
Affiliation:
Institute for Materials Science and Engineering, National Institute of Standards and Technology, Gaithersburg, Maryland 20899
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Abstract

The lattice statics Green's function method for calculation of the atomistic structure of grain boundary interfaces in solids as described in Part I is extended to include anharmonic effects. It is shown that the ‘anharmonic’ response of a solid to ‘anharmonic’ forces can be represented in terms of the ‘harmonic’ response of the solid to an effective anharmonic force. The Green's function method then requires solving a finite order nonlinear matrix equation, which is done by using standard numerical methods. For the purpose of illustration, the method is applied to calculate the atomistic structure of a ∑5 tilt boundary in fec copper.

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Articles
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Journal of Materials Research , Volume 4 , Issue 2 , April 1989 , pp. 320 - 326
Copyright
Copyright © Materials Research Society 1989

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References

REFERENCES

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