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.

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.
• Public URL: https://durham-repository.worktribe.com/output/1574133