Theory of epitaxy at finite temperatures: An application to orientational phase transformations on reconstructed Au(001) surfaces

摘要

A new finite temperature epitaxy theory has been introduced which allows us to study epitaxy in systems with nonadditive many-body potentials in finite temperatures. This method is applied to hexagonally reconstructed Au(001) surfaces. We find rotated domains on the surfaces with rotation angles theta approximate to 0.72 degrees, 0.86 degrees, and 1.14 degrees, depending on cluster size and shape. These rotated domains undergo orientational phase transformations at temperatures below the melting temperature. We predict that the orientational phase transformations may be accompanied by a reconstruction pattern transformation. [References: 32]