A molecular dynamics method to identify the liquidus and solidus in a binary phase diagram

Beyond the static corrugation model: Dynamic surfaces with the embedded atom method

“…In this work, we will be using the cubic spline fits to F, ρ, and ϕ of the EAM potential as described by Sheng et al 36 This highly accurate potential has been shown to reproduce a variety of experimental data and has been extensively used in other works. [46][47][48][49] C. Quasi-classical dynamics of D 2 on Cu(111)…”

Computing the Liquidus of Binary Monatomic Salt Mixtures with Direct Simulation and Alchemical Free Energy Methods

“…Solid–liquid equilibrium calculations in systems with two or more components have largely focused on computing the solubilities of higher-melting components in a solvent − rather than computing liquidus/solidus curves in mixtures where the pure components have similar melting temperatures. − Both the direct coexistence and thermodynamic free-energy-based methods are more challenging for multicomponent systems. For direct coexistence, multicomponent systems appear to exacerbate the problems presented by system size effects and slow equilibration.…”

On the exploration of the melting behavior of metallic compounds and solid solutions via multiple classical molecular dynamics approaches: application to Al-based systems

“…Other recent studies proposed MD approaches based on the interface method to evaluate liquidus/solidus lines. 115…”

“…Other recent studies proposed MD approaches based on the interface method to evaluate liquidus/solidus lines. 115 The Al-Zn system is a good benchmark example as its phase diagram shows phase equilibrium regions involving only disordered solutions, i.e. the FCC, HCP and liquid.…”