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Search: authors:"Marcel H. F. Sluiter"

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Cluster Expansions for Thermodynamics and Kinetics of Multicomponent Alloys

Cluster expansions have proven a very useful tool to model thermodynamics and kinetics of substitutional alloys in metallic, ionic, and even covalently bonded systems. Cluster expansions are usually obtained with the structure inversion method in which the energies, or other relevant property, of a set of structures are used to obtain expansion coefficients. The expansion...

First-Principles Calculations on Stabilization of Iron Carbides (Fe3C, Fe5C2, and η-Fe2C) in Steels by Common Alloying Elements

The control of carbide formation is crucial for the development of advanced low-alloy steels. Hence, it is of great practical use to know the (de)stabilization of carbides by commonly used alloying elements. Here, we use ab initio density functional theory (DFT) calculations to calculate the stabilization offered by common alloying elements (Al, Si, P, S, Ti, V, Cr, Mn, Ni, Co...