A parameterized model for the surface reconstruction phase transition of clean W(001) was discussed and studied by means of a Monte Carlo simulation. It was found that existing first-principles calculations give insufficient reconstruction energy/surface atom to explain persistence of order up to experimentally measured transition temperatures. The interplay between various contributions to the total energy over a wide temperature range was considered and it was shown that substantial variations in system properties occurred between T = 0 and near to, but below, the transition.

The Energetics of the W(001) Surface Reconstruction Phase Transition. L.D.Roelofs: Surface Science, 1986, 178[1-3], 396-405