Molecular dynamics simulation study based on the EAM potential is carried out to investigate the effect of pressure on the rapid solidification of Aluminum. The radial distribution function is used to characterize the structure of the Al solidified under different pressures. It is indicated that a high pressure leads to strong crystallization tendency during cooling.
The structural and dynamic properties of silica melts under high pressure are studied using molecular dynamics (MD) computer simulation. The interactions between the ions are modeled by a pairwise-additive potential, the so-called CHIK potential, tha
t has been recently proposed by Carre et al. The experimental equation of state is well-reproduced by the CHIK model. With increasing pressure (density), the structure changes from a tetrahedral network to a network containing a high number of five- and six-fold Si-O coordination. In the partial static structure factors, this change of the structure with increasing density is reflected by a shift of the first sharp diffraction peak towards higher wavenumbers q, eventually merging with the main peak at densities around 4.2 g/cm^3. The self-diffusion constants as a function of pressure show the experimentally-known maximum, occurring around a pressure of about 20 GPa.
We investigated the homogenous nucleation of the stoichiometric B2 and B33 phases in the Ni50Zr50 alloy using the persistent embryo method and the classical nucleation theory. The two phases become very close competitors at large supercoolings, which
is consistent with the experimental observations. In the case of the B2 phase, the linear temperature dependence of the solid-liquid interface (SLI) free energy extrapolated to the melting temperature leads to the same value as the one obtained from the capillarity fluctuation method (CFM). In the case of the B33 phases, the SLI free energy is also a linear function of temperature at large supercoolings but the extrapolation to the melting temperature leads to a value which is considerably different from the CFM value. This is consistent with the large anisotropy of the SLI properties of the B33 phase nearby the melting temperature observed in the simulation of the nominally flat interface migration.
On the basis of local nonequilibrium approach, the one-dimensional model of the solute diffusion during rapid solidification of the binary alloy in the semi-infinite volume is considered. Within the scope of the model it is supposed that mass transpo
rt is described by the telegrapher equation. The basic assumption concerns the behavior of the diffusion flux and the solute concentration at the interface. Under the condition that these quantities are given by the superposition of the exponential functions the solutions of the telegrapher equation determining the flux and the solute distributions in the melt have been found. On the basis of these solutions different regimes of the solidification in the near surface region and the behavior of the partition coefficient have been investigated. The concentration profiles in the solid after complete solidification are analyzed depending on the model parameters.
We carried out a study of the pressure dependence of the solidification temperature in nine pressure transmitting media that are liquid at ambient temperature, under pressures up to 2.3 GPa. These fluids are: 1:1 isopentane/n-pentane, 4:6 light miner
al oil/n-pentane, 1:1 isoamyl alcohol/n-pentane, 4:1 methanol/ethanol, 1:1 FC72/FC84 (Fluorinert), Daphne 7373, isopentane, and Dow Corning PMX silicone oils 200 and 60,000 cst. We relied on the sensitivity of the electrical resistivity of Ba(Fe1-xRux)2As2 single crystals to the freezing of the pressure media, and cross-checked with corresponding anomalies observed in the resistance of the manganin coil that served as the ambient temperature resistive manometer. In addition to establishing the Temperature-Pressure line separating the liquid (hydrostatic) and frozen (non-hydrostatic) phases, these data permit rough estimates of the freezing pressure of these media at ambient temperature. This pressure establishes the extreme limit for the medium to be considered hydrostatic. For higher applied pressures the medium has to be treated as non-hydrostatic.
By using molecular dynamics simulation, formation mechanisms of amorphous carbon in particular sp${}^3$ rich structure was researched. The problem that reactive empirical bond order potential cannot represent amorphous carbon properly was cleared in
the transition process from graphite to diamond by high pressure and the deposition process of amorphous carbon thin films. Moreover, the new potential model which is based on electron distribution simplified as a point charge was developed by using downfolding method. As a result, the molecular dynamics simulation with the new potential could demonstrate the transition from graphite to diamond at the pressure of 15 GPa corresponding to experiment and the deposition of sp${}^3$ rich amorphous carbon.