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

Timon, V. and Brand, S. and Clark, S. J. and Abram, R. A. (2006) 'Molecular dynamics calculations of the thermal expansion properties and melting points of Si and Ge.', Journal of physics : condensed matter., 18 (13). pp. 3489-3498.

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.

Item Type:Article
Keywords:Silicon, Germanium, Parameters, Simulation.
Full text:Full text not available from this repository.
Publisher Web site:http://dx.doi.org/10.1088/0953-8984/18/13/016
Record Created:13 Dec 2006
Last Modified:29 Apr 2009 10:08

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