On the Mechanism of Melting in Simple Metals
Р. А. Кончаков, A. S. Makarov, А. С. Аронин, Н. П. Кобелев, В. А. Хоник
Abstract
Molecular dynamics simulations of aluminum demonstrate a significant increase in the vibrational entropy of formation of interstitial defects having the dumbbell configuration near the melting point Tm. Using this result and estimating the density of such defects in the melt by three independent methods, the configurational component of the entropy of the system with defects is determined. It is found that about 70% of the total entropy of melting (and, hence, of the heat of fusion) observed in experiments can be attributed to the generation of interstitial dumbbells at T = Tm.
Topics & Concepts
DumbbellEntropy of fusionConfiguration entropyMaterials scienceFusionMelting pointThermodynamicsCrystallographic defectEntropy (arrow of time)Solid-state physicsEnthalpy of fusionMolecular dynamicsAluminiumMelting-point depressionChemical physicsMolecular physicsCondensed matter physicsComputational chemistryChemistryPhysicsMetallurgyComposite materialPhysical therapyPhilosophyMedicineLinguisticsnanoparticles nucleation surface interactionsSolidification and crystal growth phenomenaMaterial Dynamics and Properties