Molecular structure and melting: implications for phase change materials

Numerical Analysis of Melting Process of Compounds Containing Nanoparticles for the Development of Phase Change Process

In this work, the melting process of compounds containing nanoparticles of NePCM in a square hole with different angles affected by two pairs of well-spring heat source on horizontal walls was numerically investigated. Four different configurations of elements were employed to investigate the effect of changes in the position of elements on the horizontal walls of the well-spring landscape on t...

Large scale molecular dynamics simulations of phase change materials

We present results of large scale (4000 atoms) atomistic simulations of liquid and amorphous GeTe based on a classical interatomic potential obtained by fitting a huge database of ab-initio energies by means of a Neural Network method. The availability of a reliable classical potential will allow addressing several issues on the properties of phase change materials presently beyond the capabili...

Molecular dynamics simulation of phase transitions and melting in MgSiO3with the perovskite structure

The high pressure phase transitions and melting of the mantle mineral MgSiO3 with the perovskite structure were investigated using molecular dynamics (MD) simulations of a large system of atoms on a parallel computer. The simulations reveal an orthorhombic to cubic transition accompanied by a sharp increase in diffusion of the O atoms. The phase transition and melting temperature depend sensiti...

Nano-Encapsulated Smart Tunable Phase Change Materials

Thermal Transport in Phase Change Memory Materials

Phase change memory uses brief pulses of electrical current to induce phase transitions in chalcogenide material regions with dimensions near or even far below 50 nm. The strongly differing electrical conductivities of the crystalline and amorphous phases allow data storage at densities in excess of terabits per square inch. Nanoscale conduction heat transfer governs the figures of merit in the...