Mike Finnis
- Published in print:
- 2003
- Published Online:
- January 2010
- ISBN:
- 9780198509776
- eISBN:
- 9780191709180
- Item type:
- chapter
- Publisher:
- Oxford University Press
- DOI:
- 10.1093/acprof:oso/9780198509776.003.0005
- Subject:
- Physics, Atomic, Laser, and Optical Physics
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 ...
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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.Less
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.
