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Thermal expansion (another reference)

From: "Tepesch, Patrick D" <TepeschPD@corning.com>
To: "'forum@abinit.org'" <forum@abinit.org>
Subject: Thermal expansion (another reference)
Date: Wed, 16 Oct 2002 17:11:05 -0400

The quasi-harmonic approximation has been used to compute the thermal
expansion in MgO as well:

B. B. Karki et al, Science, vol. 286, 26 Nov 1999, p.1705.

I used abinit at about the same time to do the same calculation (zero
pressure only) and got very similar results. One important result of this
work is that the quasi-harmonic approximation appears to be less accurate for
MgO (and, I'm guessing, other oxides) than for metals at temperatures above
about ~900K (at zero pressure). The results I've seen for aluminum are
accurate right up to the melting point of aluminum. This is not true for MgO.

Patrick Tepesch
Corning, Inc.

Thermal expansion (another reference), Tepesch, Patrick D, 10/16/2002