Multi-phase field simulation of Al3Ni2 intermetallic growth at liquid Al/solid Ni interface using MD computed interfacial energies

Modeling of surface phenomena of liquid Al–Ni alloys using molecular dynamics

“…Not only surface tension of Al-Ni alloys but also surface tension and surface energy of pure Al and Ni using this force field are within experimental range. In our previous publications26,29 , we showed that this force field is accurate in prediction of surface tension and surface energy of pure Al and Ni at different temperatures. The predictions obtained from MD are also compared to the ideal and regular behavior (red curve).…”

“…To overcome these limitations, a simulation method, like Molecular Dynamics (MD), has great potential for predicting physical-chemical properties and understanding complex phenomena. MD has been used extensively to predict the surface tension of pure [26][27][28] and binary metals 29,30 . For example, Kunwar et al 29 predicted surface tension of pure Al and interfacial energies for Al, Ni, and Al 3 Ni 2 using MD.…”

“…MD has been used extensively to predict the surface tension of pure [26][27][28] and binary metals 29,30 . For example, Kunwar et al 29 predicted surface tension of pure Al and interfacial energies for Al, Ni, and Al 3 Ni 2 using MD. Calvo 30 analyzed the surface tension of Ag-Au alloys by MD with a tight binding force field.…”

Phase-field study of elastic effects on precipitate evolution in (Al)0.05CrFeNi

“…On the other hand, the computational tools show their increasing impact in fostering the development of new alloys by predicting the microstructure evolution behavior before conducting experiments. The phase-field (PF) method has become one of the most commonly used computational modeling techniques for studying microstructural evolution in materials, e.g., grain growth [20,21], precipitate growth and dissolution [22,23] and intermetallic phase morphology evolution [24,25] interdiffusion [26,27], spinodal decomposition [26], solidifications [27,28], martensite transformation [29], fracture [30], and so on. However, difficulties in obtaining and describing the thermodynamic, kinetic, and elastic properties hindered the model's application on the phase transformation behaviors in HEAs due to the inherently complex composition dependence.…”