An effective interatomic potential consisting of two- and three-body covalent interactions is used here to study the properties of gallium phosphide by molecular dynamics simulations. The many-body interatomic potential accounts for the energy scale, length scale and mechanical properties of GaP. At atmospheric pressure, the calculated melting temperature, linear thermal expansion, vibrational density of states and specific heat are in excellent agreement with experimental results. The structural phase transition induced by hydrostatic pressure at 27 GPa is also in quite good agreement with experimental findings. We also studied the energy of vacancy formation in the GaP lattice and the surface energy, which is in reasonable agreement with experimental data.

We have performed molecular-dynamics simulation to analyze structural phase transitions in a twodimensional system using a model which has been proposed to study pressure-induced martensitic transformation in iron. At low temperatures, the square↔ hexagonal phase transition was observed at P ‫ء‬ = 5.4͑1͒ and the reverse transition occurred only by application of tension on the system. At a temperature near the melting point, the hexagonal phase was reached at P ‫ء‬ = 3.1͑1͒ and it went back to square symmetry at P ‫ء‬ = 1.9͑1͒ showing hysteresis. The activation energy for this transition was evaluated using the nudged elastic band method. Our work permitted to detail the mechanism of square↔ hexagonal transformations, contributing for a better understanding about the dynamics of self-organization phenomenon.

In this work we study the diffusion mechanisms in lithium disilicate melt using molecular dynamics simulation, which has an edge over other simulation methods because it can track down actual atomic rearrangements in materials once a realistic interaction potential is applied. Our simulation results of diffusion coefficients show an excellent agreement with experiments. We also demonstrate that our system obeys the famous Stokes-Einstein relation at least down to 1400 K, while a decoupling between relaxation and viscosity takes place at a higher temperature. Additionally, an analysis on the dynamical behavior of slow-diffusing atoms reveals explicitly the presence of dynamical heterogeneities.

Pulse-echo ultrasonic measurements of elastic coefficients of CaTiO(3) show anomalous behavior around 200 K, with a notable rise in the attenuation coefficient. Molecular dynamics simulation is used to simulate the elastic response of a mono-domain (MDm) and a poly-domain (PDm) configuration of CaTiO(3) using the Vashishta-Raman interatomic potential. The PDm is obtained by cooling the melt from 3600 to 300 K at a rate of 0.5 K ps(-1), so that it recrystallizes to the PDm orthorhombic configuration. The elastic behavior is simulated in the temperature range from 300 to 20 K. In the MDm, it is observed that the bulk modulus varies linearly with temperature, while in the PDm an anomalous hardening is seen around 210 K. The bulk modulus of the PDm fluctuates strongly and is lower than that of the MDm. Neither the pair correlation function nor the Ti-Ti-O bonding angle indicate a true structural phase transition in this range of temperatures. Given the absence of any apparent change in the structure, a possible explanation for this phenomenon is the emergence of a certain class of dynamical instability associated with domain wall motion. Curiously, the pressure fluctuations in both the MDm and PDm configurations follow a power law distribution f ~ P(-α), with the exponent independent of applied strain and temperature. Time series for pressure are used to analyze the dynamics by time-delay reconstruction techniques. The calculus of embedding and correlation dimension indicates that in the polycrystalline configuration, low-dimension dynamics (<26) appears, which tend to disappear at higher temperatures.

This work addresses the question on how the glass-forming ability (GFA) of a binary Pd-Ni metallic glass can be enhanced by the alloying effect of Pt. The structural features and slow dynamics of liquid and glassy states on both alloys are investigated by molecular dynamics simulations. Both alloys show typical features of glassy dynamics, namely, the non-Arrhenian behavior of diffusion and relaxation and the fractional Stokes-Einstein relation validity at low temperatures. On the basis of the analysis of the dynamical susceptibilities, we demonstrate that there is a strong influence of the alloying effect on the collective motion of the species, revealing that the GFA of the binary liquid increases with Pt alloying.