Abstract
A parameterized model for the surface reconstruction phase transition of clean W(001) is discussed and studied by means of a Monte Carlo simulation. We find that existing first-principles calculations give insufficient reconstruction energy/surface atom to explain persistence of order up to experimentally measured transition temperatures. We also discuss the interplay between various contributions to the total energy over a wide temperature range, and show that substantial variation of system properties occurs between T = 0 and near but below the transition.
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