Modeling of complex ternary structures: Cu-Ni-Pd alloys via first-principles

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The structures and energetics of CuNiPd ternary alloys were studied by the ab initio-based cluster expansion method and compared to the results of experimental studies. It is demonstrated that the environments of Ni and Pd remains unchanged when going from dilute Cu1-xatomx to Cu1-xNi0.5xPd0.5x, with Ni forming pure Ni phase and Pd being coordinated by 12 Cu atoms. In Cu57Ni1Pd42, a phase transition β(ordered)→γ(disordered) occurs at approximately 865 K. There are no ordered ternary compounds in the fcc or bcc lattice at 0 K.


Original languageEnglish
Pages (from-to)202-207
Number of pages6
JournalComputational Materials Science
Issue number(1)
Publication statusPublished - 1 Apr 2016
MoE publication typeA1 Journal article-refereed

    Research areas

  • Ab initio calculations, Cluster expansion, Phase diagram, Temperature-dependent, Thermodynamic modeling

ID: 1468402