科研之友
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摘要
The iron-chromium alloy and its derivatives are widely used for their remarkable resistance to corrosion, which only occurs in a narrow concentration range around 9 to 13 atomic percent chromium. Although known to be due to chromium enrichment of a few atoms thick layer at the surfaces, the understanding of its complex atomistic origin has been a remaining challenge. We report an investigation of the thermodynamics of such surfaces at the atomic scale by means of Monte Carlo simulations. We use a Hamiltonian which provides a parametrization of previous ab initio results and successfully describes the alloy's unusual thermodynamics. We report a strong enrichment in Cr of the surfaces for low bulk concentrations, with a narrow optimum around 12 atomic percent chromium, beyond which the surface composition decreases drastically. This behavior is explained by a synergy between (i) the complex phase separation in the bulk alloy, (ii) local phase transitions that tune the layers closest to the surface to an iron-rich state and inhibit the bulk phase separation in this region, and (iii) its compensation by a strong and nonlinear enrichment in Cr of the next few layers. Implications with respect to the design of prospective nanomaterials are briefly discussed. DOI: 10.1103/PhysRevB.87.075409
- 出版日期2013-2-6
