The size-temperature "phase diagram" for small Lennard-Jones clusters LJn (n< or =147) is constructed based on the analysis of the heat capacities Cv(T) , computed by the parallel tempering Monte Carlo method. Two types of "phase transitions" are often observed: the higher-temperature solid-liquid transition, due to melting of the cluster core, and the lower-temperature melting that occurs with...

The velocity and nanoscale shape of the melting front are investigated in a model that combines the molecular dynamics method with a continuum description of the electron heat conduction and electron-phonon coupling. The velocity of the melting front is strongly affected by the local drop of the lattice temperature, defined by the kinetic balance between the transfer of thermal energy to the la...

Using a heat flow model of a DTA (differential thermal analyzer) and thermal characteristics obtained by fitting experimental results for a pure metal, the response of the DTA is modeled for the melting and solidification of alloys. The enthalpy-temperature relation used for the alloy simulations is obtained by two different methods: 1) equilibrium and Scheil considerations derived solely from ...

Molecular dynamics simulations are performed to determine the melting points of aluminum nanoparticles of 55-1000 atoms with the Streitz-Mintmire [Phys. Rev. B 1994, 50, 11996] variable-charge electrostatic plus potential. The melting of the nanoparticles is characterized by studying the temperature dependence of the potential energy and Lindemann index. Nanoparticles with less than 850 atoms s...

The RheoMetal process (previously called the Rapid Sand RSFprocess) is a novel method to produce cost effective, high quality, semisolid slurries for component casting. The RheoMetal process uses an Enthalpy Exchange Material (EEM) as cooling agent to absorb heat and produce a slurry. Critical process parameters to create a slurry by robust melting of the EEM are alloy content, stirring speed, ...

If you heat a protein up, the tertiary contacts that secure its three-dimensional shape weaken until eventually the protein unfolds, or ‘‘melts.’’ Not surprisingly, proteins from thermophilic organisms, such as the bacteria that live in hot springs, tend to have higher melting temperatures than their homologs from mesophiles like humans or the bacteria that live within them. The increased melti...

The melting of ice under pressure is investigated with a series of first-principles molecular dynamics simulations. In particular, a two-phase approach is used to determine the melting temperature of the ice-VII phase in the range of 10-50 GPa. Our computed melting temperatures are consistent with existing diamond anvil cell experiments. We find that for pressures between 10 and 40 GPa, ice mel...

The effect of sample size on the melting parameter of simulated potassium chloride microcrystal is investigated by molecular dynamics simulation. The size of microcrystal is varied from 8 to 4096 ions. The increase in melting temperature with sample size was found to be in good agreement with the theory.

The melting parameter Gamma(m) of a classical one-component plasma is estimated using a relation between the melting temperature, density, shear modulus, and a crystal coordination number that follows from our model of dislocation-mediated melting. We obtain gamma(m)=172+/-35, in good agreement with the results of numerous Monte Carlo calculations.