Interface kinetics of rapid solidification of binary alloys by atomistic simulations: Application to Ti-Ni alloys

Metastable liquid properties and rapid crystal growth of Ti-Ni-Al alloy investigated by electrostatic levitation and molecular dynamics simulation

“…The relation between interface migration velocity u and effective solidification driving force ΔG eff can be written as [33,34]:…”

Phase-field modeling of microstructure evolution: Recent applications, perspectives and challenges

“…The interface energies between matrix and precipitates for different crystallographic orientations can be computed using density functional theory [78][79][80][81][82][87][88][89][90][91], and grain boundary energy and mobility can be determined by means of MD simulations [134][135][136]. For solidification, MD simulations can also be used to determine the solid-liquid interface energy [252,261,262,[305][306][307][308][309][310] as well as its kinetic coefficient [253,305,[311][312][313][314][315][316]. However, for such simulations to be predictive, one must pay special attention to selecting interatomic potentials that remain accurate up to the melting temperature (see e.g.…”

The thermodynamics of non-equilibrium interfaces during phase transformations in concentrated multicomponent alloys

“…Because the solidification velocities in powder-bed fusion AM processes can easily approach ∼ 1 m • s −1 [1,2,3], quantitative predictions of the microstructures formed during AM require models of rapid solidification that incorporate the effects of an interface that departs from local equilibrium [4,5]. This is further supported by observations of non-equilibrium effects such as solute trapping via experiment [6,7], molecular dynamics simulations [8,9], phase-field simulations [10,11], and phase-field-crystal simulations [12].…”

“…Additionally, during both rapid solidification and solid/solid phase transformations, the phenomenon known as "solute drag" consumes part of the total driving force for transformation to desorb solute from the interface, which reduces the driving force available to drive the motion of the interface. Since Hillert and Sundman [20] first introduced a unified treatment of solute drag at grain boundaries and solid/liquid interfaces, the effects of solute drag have been shown to be significant through both molecular dynamics [8,9] and phase-field simulations [10,11,21,22], as well as analytical modeling of experimental results [23,24,25,26,27].…”

“…x β , implying that the interfacial velocity is always described by the case of complete solute drag. Thus, this partial-drag from bulk diffusion approach cannot treat partial solute drag during rapid solidification, which subsequent molecular dynamics simulations [8,9] found to be important. A detailed comparison and discussion of these three approaches (full-drag, partial-drag and partial-drag from bulk diffusion) is found in Section 4.…”