Determination of γ/γ' interface free energy for solid state precipitation in Ni-Al alloys from molecular dynamics simulation.

Interface free energy is a fundamental material parameter needed to predict the nucleation and growth of new phases. The high cost of experimentally determining this parameter makes it an ideal target for calculation through a physically informed simulation. Direct determination of interface free energy has many challenges, especially for solid-solid transformations.

Microstructural mechanisms of hysteresis and transformation width in NiTi alloy from molecular dynamics simulations.

Martensitic transformations in shape memory alloys are often accompanied by thermal hysteresis, and engineering this property is of prime scientific interest. The martensitic transformation can be characterized as thermoelastic, where the extent of the transformation is determined by a balance between thermodynamic driving force and stored elastic energy. Here we used molecular dynamics simulations of the NiTi alloy to explore hysteresis-inducing mechanisms and thermoelastic behavior by progressively increasing microstructural constraints from single crystals to bi-crystals to polycrystals.

Two-step nucleation of the Earth's inner core.

The Earth's inner core started forming when molten iron cooled below the melting point. However, the nucleation mechanism, which is a necessary step of crystallization, has not been well understood. Recent studies have found that it requires an unrealistic degree of undercooling to nucleate the stable, hexagonal, close-packed (hcp) phase of iron that is unlikely to be reached under core conditions and age.

Temperature dependence of the solid-liquid interface free energy of Ni and Al from molecular dynamics simulation of nucleation.

The temperature dependence of the solid-liquid interfacial free energy, , is investigated for Al and Ni at the undercooled temperature regime based on a recently developed persistent-embryo method. The atomistic description of the nucleus shape is obtained from molecular dynamics simulations. The computed shows a linear dependence on the temperature.

Overcoming the Time Limitation in Molecular Dynamics Simulation of Crystal Nucleation: A Persistent-Embryo Approach.

The crystal nucleation from liquid in most cases is too rare to be accessed within the limited time scales of the conventional molecular dynamics (MD) simulation. Here, we developed a "persistent embryo" method to facilitate crystal nucleation in MD simulations by preventing small crystal embryos from melting using external spring forces. We applied this method to the pure Ni case for a moderate undercooling where no nucleation can be observed in the conventional MD simulation, and obtained nucleation rate in good agreement with the experimental data.

'Crystal Genes' in Metallic Liquids and Glasses.

We analyze the underlying structural order that transcends liquid, glass and crystalline states in metallic systems. A genetic algorithm is applied to search for the most common energetically favorable packing motifs in crystalline structures. These motifs are in turn compared to the observed packing motifs in the actual liquid or glass structures using a cluster-alignment method.

Solute-solute correlations responsible for the prepeak in structure factors of undercooled Al-rich liquids: a molecular dynamics study.

We have performed molecular dynamics simulations on a typical Al-based alloy Al90Sm10. The short-range and medium-range correlations of the system are reliably produced by ab initio calculations, whereas the long-range correlations are obtained with the assistance of a semi-empirical potential well-fitted to ab initio data. Our calculations show that a prepeak in the structure factor of this system emerges well above the melting temperature, and the intensity of the prepeak increases with increasing undercooling of the liquid.

The influence of spatial and temporal averaging on interpretation of HRTEM images of solid-liquid interfaces.

The effects of spatial and temporal averaging on high-resolution transmission electron microscope (HRTEM) images and associated intensity profiles of a solid-liquid Al interface were investigated using atomic coordinates obtained from molecular dynamics simulations. It was found that intensity profiles obtained by spatial averaging across the solid-liquid interface capture the variation in structural features nearly as well as time-averaged intensity profiles. This suggests that adequate spatial averaging of a single HRTEM image can be used to study the contrast from interfaces, and thereby, the structural details, without the need for more time-consuming, computer-intensive time averaged analyses.