Modeling of complex ternary structures: Cu-Ni-Pd alloys via first-principles
Research output: Contribution to journal › Article › Scientific › peer-review
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.
|Number of pages||6|
|Journal||Computational Materials Science|
|Publication status||Published - 1 Apr 2016|
|MoE publication type||A1 Journal article-refereed|
- Ab initio calculations, Cluster expansion, Phase diagram, Temperature-dependent, Thermodynamic modeling