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Interatomic Forces in Condensed Matter$
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Mike Finnis

Print publication date: 2003

Print ISBN-13: 9780198509776

Published to Oxford Scholarship Online: January 2010

DOI: 10.1093/acprof:oso/9780198509776.001.0001

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Testing an interatomic force model

Testing an interatomic force model

Interatomic Forces in Condensed Matter

Mike Finnis

Oxford University Press

This chapter gives some practical advice on how to test the quality and transferability of an interatomic force model. The calculation of crystal structure, lattice parameters, and elastic constants is described, including a new and detailed derivation of the structural energy difference theorem and its meaning. The Cauchy relationship between elastic constants is discussed, since it is a measure of how non-central the forces are. An introduction to lattice dynamics in the harmonic approximation follows, including a description of how to calculate force constants. Finally, there is a discussion of the calculation of point defect formation energies, especially the vacancy formation energy.

Keywords:   transferability, crystal structure, elastic constants, Cauchy relationship, lattice dynamics

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