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By using molecular dynamics simulations, we have successfully simulated the bcc [Formula: see text] hcp structural transition in single-crystal iron under isothermal compression along the [001] direction. The results reveal a distinct softening of C(33) and a hardening of C(31) (or C(32)) prior to the transition and an over-relaxation of the stress after transition. Above the critical stress the morphology evolution of structural transition is analyzed, which can be divided into four stages: hcp homogeneously nucleated, columnar grains formed, nuclei competed and merged, and a laminar structure formed along {110} planes. Besides, our simulations demonstrate that in mixed phases the hcp phase has negative shear stress and the potential of the hcp phase is higher than the bcc phase, and the shear stress of the system keeps a linear decrease with hcp mass fraction. The effect of temperature on the structural transition is also discussed.

Molecular dynamics simulations have been used to study the microjet from a grooved aluminium surface under shock loading. Plastic deformation and release melting during microjetting are both presented by the centrosymmetry parameter, where the effect of release melting is discussed in detail. Consequently, we obtain the change law of microjet morphology and mass with the shock strength. The microjet mass is found to keep a linear increase with the post-shock particle velocity prior to release melting, and the release melting can evidently enhance the microjet. However, while the release melting speed is fast, the microjet mass shows a linear increase again, because the material strength can already be neglected. Also, our simulations suggest that the head speed of microjet always keeps a linear increase with the post-shock particle velocity, nearly independent of melting. Finally, the mechanical evolution of microjet matter with time is also discussed.

Combustion of aluminum nanoparticles (AlNPs) has long been investigated experimentally because of their use in various energetic formulations for propellants and explosives. But the limited spatiotemporal resolution in experiments, in particular, makes it challenging to explore the microstructural evolution of AlNP oxidation and associated mechanisms. Here, we perform large-scale reactive molecular dynamics simulations to study the structural evolution of AlNPs with a 2–4 nm thick oxide shell in an oxygen environment. We find the temporal hollowing processes of AlNPs for both symmetrical and asymmetrical oxidations, in which the morphological evolution can be understood by a discrepant electric field and temperature distributions for different systems. In the early time, core aluminum atoms experience a fast reaction with an oxide shell. Environmental oxygen does not react with AlNPs until the surface O/Al ratio decreases to ∼1.2. Moreover, based on our simulation results, previous experimental data agree well with the proposed model, which can well describe the relationship between combustion efficiency and oxide shell thickness, confirming that the oxide shell promotes rather than hinders the combustion of AlNPs. The molecular insights obtained here would be significant for understanding the underlying mechanism and further modeling of AlNP combustion.

Dynamic failure and ejection characteristics of a periodic grooved Sn surface under unsupported shock loading are studied using a smoothed particle hydrodynamics method. An "Eiffel Tower" spatial structure is observed, which is composed of high-speed jet tip, high-density jet slug, longitudinal tensile sparse zone, and complex broken zone between grooves. It is very different from the spike-bubble structure under supported shocks, and has been validated by detonation loading experiments. In comparison with that under supported shocks at the same peak pressure, the high-speed ejecta decreases obviously, whereas the truncated location of ejecta moves towards the interior of the sample and the total mass of ejecta increases due to the vast existence of low-speed broken materials. The shock wave profile determines mainly the total ejection amount, while the variation of V-groove angle will significantly alter the distribution of middle-and high-speed ejecta, and the maximum ejecta velocity has a linear correlation with the groove angle.

We have investigated the failure modes of single crystal aluminium under decaying shock loading by using molecular dynamics simulations. The microstructure evolution during the failure is presented in terms of the central symmetry parameter, and the corresponding pressure and temperature profiles are calculated and discussed. These results explain the failure morphology and mechanical properties under dynamic tension and especially the difference between solid and melted states. In addition, the fracture strength of aluminium is analyzed from surface velocity within acoustic approximation and virial theorem.

Using molecular dynamics methods, we simulate and compare the microjetting from a grooved Al surface induced by supported and unsupported shocks at different breakout pressures. Via the analysis on the microjetting morphologies and mass distributions, we find that the threshold of shock breakout pressure for the microjetting formation is almost same, but the variation of microjet mass with shock pressure shows a great difference for the two loading patterns. Under supported shock loading, the microjet mass keeps a continuous increase with increasing shock pressure, and release melting can enhance it markedly. By contrast, the microjet mass under unsupported shocks is smaller and seems no remarkable increase with shock pressure in our simulations (at extremely short pulses), implying the shock decaying can weaken the microjetting. Of course, a large area of fragments near the surface may form in this case. The microjet source distributions corresponding to supported and unsupported shocks are presented. It is found that the former becomes apparently broader than the latter with increasing shock pressure. Besides, the microjet tip velocity under supported shocks may appear a reduction because of the material strength effect below release melting. While under unsupported shocks, all the microjets in solid and melted states will experience the reduction of tip velocity. These decrements of tip velocity can be fitted by an exponential function.

We perform large-scale molecular dynamics simulations to study shock-induced melting transition of idealized hexagonal columnar nanocrystalline Cu. The as-constructed nanocrystalline Cu consists of unrotated (reference) and rotated columnar crystals, relative to the columnar axis. Shock loading is applied along three principal directions of the columnar Cu: two transverse (zigzag and armchair) and one longitudinal directions. Dynamic local melting processes are highly anisotropic with respect to the shock directions. For the transverse directions, hotspot effect and disparate dynamic responses of grains with different orientations may lead to partial or complete premelting of the initially rotated grains, which in turn leads to transient supercooling and heterogeneous recrystallization, and thus, the formation of nanocrystalline solids with modified grain structures or solid-liquid mixtures, depending on the extent of supercooling. With increasing shock strengths, the reference grains melt heterogeneously at interfaces and homogeneously inside. Conversely, "bulk" premelting of the rotated grains is absent for the longitudinal direction, except for grain boundary melting. The progression of recrystallization or heterogenous melting diminishes and eventually eliminates the transient premelting or superheating of the system via latent heat and thermal diffusion. Premelting or superheating appears unlikely for bulk melting or well-defined Hugoniot states, if the thermal and mechanical equilibria are achieved, and the thermodynamic melting curve coincides with the partial melting Hugoniot states of a polycrystalline solid.