journal article·2017-06-28

Comment on “Cluster expansion and the configurational theory of alloys”

Tim Mueller

Physical Review B· Volume 95· Issue 21
Publisher page

Abstract

Cluster expansions with concentration-independent interactions have been widely used to model the formation energies of alloys. In the Sanchez paper [Phys. Rev. B 81, 224202 (2010)], this practice is called into question based on the argument that a truncated cluster expansion with concentration-independent interactions cannot be used to represent the formation energy of a random alloy if the formation energy is a nonlinear function of concentration. To clarify the validity of using cluster expansions with concentration-independent interactions, I demonstrate that this argument is not necessarily correct.
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OpenAlex topics: nanoparticles nucleation surface interactions · Chemical Thermodynamics and Molecular Structure · Advanced Chemical Physics Studies

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