Multiscale Modelling of Carburization of Steel Through Fe-110 Surface and Role of Vacancy Defects

Abstract

Carburization of metal is a catalytic reaction that occurs on metal surfaces exposed to hydrocarbon atmosphere at high temperatures. This reaction is a form of the well-known Fischer-Tropsch synthesis and is immensely important to various industrial aspects, most notably metal dusting corrosion (MDC) [1] and catalytic conversions [2]. On Fe surfaces, carburization occurs at high temperature, initiated by adsorption of gaseous hydrocarbons and is responsible for triggering both MDC, a catastrophic failure of the structural integrity of metals and alloys and a severe threat to the petrochemical industries, and a central reaction in catalytic converters, that are purposefully designed to produce a high yield of carburization to reduce the emission of toxic gasses. One of the most abundant and widely-studied carburizing gas is carbon monoxide (CO) that has been observed to react with Fe surface and dissociate at temperatures 600–900 K. In a hydrocarbon environment, the reaction is given by, CO+H_(2) ( → ⊥ 800...