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Molecular dynamics calculations of the thermal expansion properties and melting points of Si and Ge

Timon, V.; Brand, S.; Clark, S.J.; Abram, R.A.

Authors

V. Timon

S. Brand

R.A. Abram



Abstract

The thermal expansion properties and melting points of silicon and germanium are calculated using molecular dynamics simulations within the density functional theory framework. An isothermal–isobaric (NPT) ensemble is considered in a periodic system with a relatively small number of particles per unit cell to obtain the thermal expansion data over a range of temperatures, and it is found that the calculated thermal expansion coefficients and bond lengths agree well with experimental data. Also, the positions of discontinuities in the potential energy as a function of temperature are in good agreement with the experimental melting points.

Citation

Timon, V., Brand, S., Clark, S., & Abram, R. (2006). Molecular dynamics calculations of the thermal expansion properties and melting points of Si and Ge. Journal of Physics: Condensed Matter, 18(13), 3489-3498. https://doi.org/10.1088/0953-8984/18/13/016

Journal Article Type Article
Publication Date Apr 5, 2006
Deposit Date Dec 13, 2006
Journal Journal of Physics: Condensed Matter
Print ISSN 0953-8984
Electronic ISSN 1361-648X
Publisher IOP Publishing
Peer Reviewed Peer Reviewed
Volume 18
Issue 13
Pages 3489-3498
DOI https://doi.org/10.1088/0953-8984/18/13/016
Keywords Silicon, Germanium, Parameters, Simulation.


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