Technique of Heat Capacity Calculation of Solid Body Lattice Using Interatomic Potential

Authors A.A. Gaisha
Affiliations

National University of Shipbuilding named after admiral Makarov, 9, Geroev Stalingrada Av., 54000 Mykolaiv, Ukraine

Е-mail [email protected]
Issue Volume 4, Year 2012, Number 2
Dates Received 07 September 2011; published online 04 June 2012
Citation A.A. Gaisha, J. Nano- Electron. Phys. 4 No 2, 02035 (2012)
DOI
PACS Number(s) 1.50.Ah, 65.40.Ba
Keywords Heat capacity (3) , Interatomic potential, Potential energy of the atom in the lattice, Heat expansion, Crystal lattice.
Annotation Solid body lattice heat capacity calculation technique is proposed. Lattice energy is determined using the one-atom energy, which is calculated as a sum of potential energies of atom interactions with its neighbors (more than 30 coordination spheres are taken into account). Considering heat expansion, there is a dependence of the lattice distance (and so the potential energy) on the temperature. Based on this the heat capacity was determined, and its value corresponds better to the experimental data than other all-known dependences.

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