Developing thermodynamic stability diagrams for equilibrium-grain-size binary alloys

摘要: Bulk computational thermodynamics are extended to model binary poly/nanocrystalline alloys by incorporating grain boundary energies computed a multilayer adsorption model. A new kind of stability diagram for equilibrium-grain-size is developed. Computed results Zr-doped Fe validated prior experiments and provide physical insights regarding stabilization nanoalloys its relation solid-state amorphization. This work supports major scientific goal extending bulk methods interfaces nanomaterials developing relevant thermodynamic diagrams as extensions phase diagrams, which can be useful tools the “Materials Genome” initiative.