Alloy design as an inverse problem of cluster expansion models

Peter Mahler Larsen, Arvind R. Kalidindi, Søren Schmidt, Christopher A. Schuh*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

7 Scopus citations


Central to a lattice model of an alloy system is the description of the energy of a given atomic configuration, which can be conveniently developed through a cluster expansion. Given a specific cluster expansion, the ground state of the lattice model at 0 K can be solved by finding the configuration of solutes that minimizes the energy of the system. In this paper, we develop a method for solving the inverse lattice problem, where, given a broad class of potential, we find the ground states for all possible values of the effective cluster interaction energies. To do so, we formulate the inverse problem in terms of energetically distinct configurations, using a constraint satisfaction model to identify constructible configurations, and show that a convex hull can be used to identify ground states. To demonstrate the approach, we solve for all ground states for a binary alloy in a 2D hexagonal lattice both with and without an interface, based on pairwise interactions.

Original languageEnglish (US)
Pages (from-to)254-260
Number of pages7
JournalActa Materialia
StatePublished - Oct 15 2017


  • Alloys
  • Cluster expansion
  • Computational thermodynamics
  • Microstructure design
  • Phase diagrams

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Polymers and Plastics
  • Metals and Alloys


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