Iron Single Crystals Research Articles

Interaction mechanism of dislocations with Bi/hBN nanoparticles in free-cutting steels: molecular dynamics simulations

Abstract To further understand the mechanical properties of free-cutting steels, we employed molecular dynamics (MD) simulations to investigate the interaction mechanisms between dislocation slip along close-packed planes and nano-inclusion particles (Bi/h-BN) within single-crystal iron (Fe). By colliding dislocations at varying slip velocities with nanometer-scale particles of different sizes and compositions, we concluded that particle diameter plays a decisive role not only in determining the dislocation cutting mode but also in influencing the dislocation’s shear stress response. These indicate that: Larger particles significantly enhance the strengthening effect on the matrix. Additionally, higher dislocation slip velocities result in stronger particle interaction feedback and greater particle damage, contributing to increased matrix deformation. h-BN particles, owing to their much higher hardness compared to Bi, exhibited superior resistance to deformation, requiring higher dislocation shear stress to pass these obstacles.

Pressure waves induced by the bcc-hcp phase transition in dynamically loaded single crystal iron

Molecular Dynamics simulations have been used to investigate the dynamic response of single crystal iron to ramp compression along the [001] crystallographic direction, with a focus on the coupling between the propagation and interaction of pressure waves and the phase transformation process. In particular, we report an original observation at the atomic level of release and recompression waves specifically induced by the phase transition. We provide a straightforward, physically-based explanation of the origin of these waves based on impedance mismatch between the parent, daughter, and mixed-phase region, and show how they depend directly on the kinetics of the transformation. This analysis may be generalized to other time-dependent phase transformations in other materials subjected to dynamic loading, and it is probably still valid at the much larger space and time scales encountered in experiments, which could have practical implications.

Plastic deformation of [001]-oriented single-crystal iron under shock compression: Effects of void size

The thermomechanical behavior of materials is known to be sensitive to preexisting defects in their microstructure. In this paper, non-equilibrium molecular dynamics simulations have been used to investigate the effects of the microvoid size on the plastic deformation in single-crystal iron shock-compressed along the [001] crystallographic direction. The higher the microvoid radius, the faster the kinetics of dislocations. Thus, as the microvoid radius increases, the plastic activity evolves from a regime where the deformation is dominated by twin activities to a regime where both twin and dislocation activities play an essential role and then to a regime where the deformation is dominated by dislocation slip. Furthermore, in both defect-free and defective initial crystal states, the elastic precursor wave is observed to decay with propagation distance, resulting in a constitutive functional dependence of the yielding pressure, σE, on the plastic deformation rate, ε˙p. In the regime where both deformation twinning and dislocation slip play important roles, the constitutive behavior is consistent with the original Swegle–Grady model and is in overall agreement with experimental data and thermomechanical simulations.

Kinetics of the bcc to hcp phase transition in [formula omitted]-oriented single crystal iron under ramp compression

Non-Equilibrium Molecular Dynamics simulations have been used to investigate the kinetics of the bcc to hcp phase transition in ramp-compressed [001]-oriented single crystal iron in the presence of defects consisting in micro-voids. Depending on the ramp maximum pressure, the microstructure of the daughter hcp phase is observed to be strongly affected by the plastic activity in the parent bcc phase. The hcp phase is first nucleated around the pre-existing microvoids, then it grows along preferential crystal directions and the subsequent volume reduction induces a local relaxation of the pressure. The velocity of the bcc-hcp phase boundary is shown to increase gradually with maximum pressure up to supersonic values. For high over-compression beyond the transition onset pressure, the phase transformation becomes almost instantaneous and essentially independent of the initial defects. Meanwhile, the ramp wave steepens with propagation distance and evolves into a shock front, up to the over-driven regime classically observed in both experiments and hydrodynamic, macro-scale simulations.

The dependence on displacement rate and temperature of near-surface void-denuding in self-ion irradiated pure polycrystalline and single-crystal iron

Pure iron has been irradiated with Fe2+ ions in a series of studies to identify neutron-atypical physical processes that influence the depth dependence of void swelling, focusing especially on suppression effects arising from injected interstitials and surface proximity. One paper in this series examined the surface influence in single-crystal Fe irradiated to 50 and 100 peak dpa over a range of temperature (425–525 °C) and ion energy (1.0, 2.5, 3.5, 5.0 MeV) while keeping the peak damage rate at 1.2 × 10–3 dpa/s, although the surface dpa rate was lower but increasing with decreasing ion energy, providing a small range of surface dpa rate. The observed denuded width Δx was modified to incorporate sputtering loss. The activation energy governing the denuding process was found to be EΔx4=1.65±0.03eV, higher than the vacancy migration energy EVm known to be 0.67 eV. This difference was attributed to the effect of dissolved carbon (103 appm) which reduces the effective vacancy mobility and thereby increases the effective migration energy.Since the previous study involved a factor of only 2.83 in near-surface dpa rate it is important to confirm that the dependence of EΔx4 on dpa rate is maintained over a larger range of damage rates. In this study polycrystalline Fe with 140 appm carbon was irradiated with 5 MeV Fe2+ ions to 50, 100 and 150 dpa over a range of peak dpa rates (2.0 × 10–4, 1.2 × 10–3, 6.0 × 10–3 dpa/sec) and temperatures (425, 475, 525 °C). At very high dpa levels sputtering and void growth lead to loss of voids via shrinkage, limiting the upper dose level where this technique can be applied. It was found that the single-crystal and polycrystal specimens yielded essentially identical behavior with EΔx4 = 1.65 eV, validating the application of this activation energy over a wider range of dpa, dpa rate, temperature, and crystal form.

Effect of bismuth on the mechanical properties and microstructure evolution of iron matrix during drawing: a molecular dynamics study

This paper investigates the effects of bismuth nanoparticles on the mechanical properties and microstructure evolution of single-crystal iron matrix materials during the drawing process using molecular dynamics methods, and also explores the effects of different drawing speeds and loading methods on the drawing process. The results show that the incorporation of bismuth nanoparticles has a significant effect on the axial drawing force, dislocation, shear strain and crystal evolution during the drawing process. When the bismuth nanoparticles started to deform under the action of drawing force, the atomic shear strain and crystal evolution were concentrated around them, which hindered the generation of dislocations and led to the reduction of their axial drawing force. In addition, the degree of atomic shear strain and crystal evolution increases with the increase of drawing speed, leading to work hardening of the material, and thus increasing the axial drawing force. Finally, when the loading mode is positioned at the rear end, shear strain becomes more concentrated around the bismuth nanoparticles, hindering dislocation generation and increasing the material’s hardness and axial drawing force. This study is important for understanding the mechanism of bismuth nanoparticles on the iron matrix of single-crystal during the drawing process.

Void swelling in pure iron after sequential self-ion-irradiation at different energies: Effect of injected interstitials and additional damage in regions containing pre-existing voids

The use of ion irradiation to add displacement dose onto previously neutron-irradiated material is becoming popular, especially since ion irradiation precedes on neutron-typical microstructures and microchemical distributions that would not be produced with ion irradiation alone. One issue to be addressed in these “neutron-preconditioned” specimens concerns the consequences of ion-injected interstitials on preexisting neutron-produced voids, especially since voids have been observed to disappear over a significant portion of the ion range in some recent preconditioning experiments. This situation can be explored using innovative ion simulation, thereby avoiding working with radioactive material.Two self-ion irradiation series of pure single-crystal iron were performed at 475 °C. The first series used 5 MeV Fe2+, reaching 50, 100 and 150 peak dpa, producing voids to ∼2 µm depth. The second series used 2.5 MeV Fe2+ to introduce additional 50 peak dpa onto each of the three first-step specimens with the ion range reaching ∼1.2 µm. Importantly, 1.2 × 10−3 peak dpa/s was used for both ions to minimize the influence of dpa rate. The major objective was to measure the influence of injected interstitials from the 2.5 MeV Fe2+ irradiation on previously existing voids. Another objective was to observe the behavior of voids exposed to additional dose and time, focusing not only on injected interstitials, but also on the effects of coalescence, ripening, and aging.There were significant changes in depth distribution of swelling following the second irradiation, especially void density. Whereas injected interstitials are well-known to suppress void nucleation at the end of ion range, it was shown in this study that injected interstitials are important in another manner, reducing growth of previously existing voids, producing a ‘notch” in both the swelling vs. depth profile and void size profile. At depths where the injected atoms for both ion energies are not significant, swelling proceeds at ∼0.2 %/dpa.

Unconventional parametric spin-wave pumping in single-crystal iron films

Unconventional parametric spin-wave pumping in single-crystal iron films

Effects of shear strain on shock response in single crystal iron

With large-scale non-equilibrium molecular dynamics simulations and in situ x-ray diffraction analysis, we conducted a systematic investigation into the effects of pre-existing shear strain (γxy) on the shock response of single crystal iron. Our findings reveal significant effects of γxy on the deformation of the crystal structure during shock loading, leading to noticeable alterations in the propagation of shock waves. Specifically, during the elastic stage, the presence of γxy results in a reduction of shock strength, consequently diminishing the magnitude of elastic lattice strain (εe). In the plastic stage, γxy stimulates the α–ε phase transformation, and structure deformation undergoes a transition from the sequential activity of dislocation-to-transformation to the synchronous activity of dislocation and transformation. This transition inhibits the propagation of plastic waves and consequently broadens the elastic regime. Additionally, the introduction of γxy activates different slip systems, as it alters the corresponding resolved shear stress. Concurrently, the presence of γxy triggers the activation of different high-pressure phase variants. Our investigation sheds light on the fundamental physics of iron under shock compression and the influence of pre-existing shear strain on its behavior.

Simulation of cavitation erosion damage and structural evolution caused by nano-bubbles for iron

In this work, the dynamic behavior of nano-bubbles near the surface of single crystal iron (Fe) was investigated using molecular dynamics simulations. The cavitation erosion behavior of single crystal Fe and the structural evolution of its eroded surface was examined at different bubble diameters. The results show that nano-bubble diameter is inversely correlated with impact pressure and diameter is positively correlated with nanojet energy. The volume, surface area, and depth of cavitation pits are nearly directly proportional to the bubble diameter with correlation linear fitting coefficients of R2 = 0.9837, R2 = 0.9922, and R2 = 0.9799, respectively. Additionally, cavitation erosion induces the structural evolution of iron atoms from bcc to fcc and hcp structures. The percentage of new phase transformed is related to the bubble diameter and the type of transformed structure, the percentage of fcc and hcp structures of Fe atoms exhibits an increasing trend with the increase in the bubble diameter, and the Fe atoms of fcc structures occur an obvious increase beyond a bubble diameter of 12 nm.

Magnonic combinatorial memory

In this work, we consider a type of magnetic memory where information is encoded into the mutual arrangement of magnets. The device is an active ring circuit comprising magnetic and electric parts connected in series. The electric part includes a broadband amplifier, phase shifters, and attenuators. The magnetic part is a mesh of magnonic waveguides with magnets placed on the waveguide junctions. There are amplitude and phase conditions for auto-oscillations to occur in the active ring circuit. The frequency(s) of the auto-oscillation and spin wave propagation path(s) in the magnetic part depends on the mutual arrangement of magnets in the mesh. The propagation path is detected with a set of power sensors. The correlation between circuit parameters and spin wave path is the basis of memory operation. The combination of input/output switches connecting electric and magnetic parts and electric phase shifters constitute the memory address. The output of the power sensors is the memory state. We present experimental data on the proof-of-the-concept experiments on the prototype with three magnets placed on top of a single-crystal yttrium iron garnet Y3Fe2(FeO4)3 (YIG) film. There are three selected places for the magnets to be placed. There is a variety of spin wave propagation paths for each configuration of magnets. The results demonstrate a robust operation with an On/Off ratio for path detection exceeding 35 dB at room temperature. The number of possible magnet arrangements scales factorially with the size of the magnetic part. The number of possible paths per one configuration scales factorial as well. It makes it possible to drastically increase the data storage density compared to conventional memory devices. Magnonic combinatorial memory with an array of 100 × 100 magnets can store all information generated by humankind. Physical limits and constraints are also discussed.

Temperature-dependent void nucleation and growth in single-crystal and nanocrystalline iron at extreme strain rates: atomistic insights

In this paper, we use molecular dynamics simulation with the embedded atomic method to perform triaxial deformation experiments on single-crystal and nanocrystalline iron at a strain rate of 5×10−9 s−1 and investigate the temperature effect on the void nucleation and growth process. We also evaluate the applicability of the Nucleation And Growth (NAG) model for single-crystal iron. The results indicate that the maximum tensile stress of both single-crystal and nanocrystalline iron decreases as temperature increases, with a reduction of 35.9% for single-crystal iron and 36.2% for nanocrystalline iron from 100 K to 1100 K. It is demonstrated that void nucleation and growth is more favored at high temperature. The void nucleation and growth process in single-crystal iron under high strain rate follows the NAG model. We analyze the sensitivity of the NAG parameters at different temperatures and find that the void nucleation and growth threshold of single-crystal iron is much higher than that of low carbon steel. The results can provide insights for developing fracture models of iron at extremely high strain rate and describing the dynamic damage at continuum length scales.

Orientation-dependent two-dimensional magnonic crystal modes in an ultralow-damping ferrimagnetic waveguide containing repositioned hexagonal lattices of Cu disks

Two-dimensional (2D) hexagonal lattices of Cu disks are shown to induce orientation-dependent magnonic crystal (MC) modes for propagating forward volume spin waves in a single-crystal yttrium iron garnet (YIG) film. The width and depth of the magnonic band gaps are 0.022 GHz and –15.2 dB at the frequency of 1.815 GHz. Integrating differently oriented lattices on the same YIG film and positioning them between the microwave antenna surrounded by magnon absorbers consisting of Au films, we clearly resolve a characteristic frequency shift of the magnonic band gap by altering the incident angle of the spin waves to the 2D MC. The shift amounts to approximately 10 MHz when the incident angle is changed between 10° and 30°. The obtained results show a good agreement with calculations using the finite integration technique and are a step toward complete band-gap investigations in YIG of ultralow spin-wave damping. Published by the American Physical Society 2024

Waste polypropylene filter induced synthesis of pure phase Fe3O4 and ZVI incorporated carbon composite for non-radical peroxymonosulfate activation dominated sulfamethoxazole degradation: Singlet oxygen versus electron transfer process

In this study, waste polyethylene (PP) obtained from obsoleting water purifier filter was mixed with ferric chloride hexahydrate (FeCl3·6H2O) to prepare a series of single crystal phased iron compound incorporated carbon composites (Fe/PP-C). The prepared Fe/PP-Cx catalysts were then utilized to degrade sulfamethoxazole (SMX) in water by activating peroxymonosulfate (PMS). The results showed that with the assistance of pyrolysis temperature regulation, waste PP filter could control the crystalline phase of the iron compound in the prepared Fe/PP-Cx through releasing distinct gaseous atmospheres at respective pyrolysis temperature. When the pyrolysis temperature was set at 600 °C and 900 °C, pure phase ferric oxide (Fe3O4) and zero-valent iron (ZVI) incorporated carbon catalysts were obtained, respectively. 0.2 g/L of Fe/PP-Cx could completely degrade 0.02 mM of SMX within 20 min, in which the toxicity of the reaction solution was also effectively reduced. In both Fe/PP-Cx/PMS systems, non-radical mechanisms dominated the SMX degradation, in which singlet oxygen played the dominant role in the Fe/PP-C600/PMS system, whereas electron transfer process was primarily responsible for SMX degradation in the Fe/PP-C900/PMS system. High-valent iron-oxo species was also involved in SMX degradation in the Fe/PP-C900/PMS system. Since Fe/PP-C600 and Fe/PP-C900 respectively activated PMS via heterogeneous and homogeneous routes, Fe/PP-C600 maintained higher longtime use stability. This study aims to present a simple approach to manipulate the nonradical organic pollutant degradation mechanisms in PMS activated system, which also provides a new strategy of utilizing waste polymer.

Phase transformations and plasticity in single-crystal iron from shock compression to spall fracture

Phase transformations and plasticity in single-crystal iron from shock compression to spall fracture

Microstructure and Magnetism of Heavily Helium-Ion Irradiated Epitaxial Iron Films

This study reports on the microstructure and magnetism of pure iron irradiated with high doses of helium ions. Iron alloys are important structural materials used as components in fusion reactors, and a comprehensive database of their various properties has been developed. But little has been investigated on magnetic properties, in particular, the effects of high doses and helium cavities are lacking. Single-crystal iron films, with a thickness of 200 nm, were prepared using the ultra-high vacuum evaporation method. These films were then irradiated with 30 keV He+ ions at room temperature up to a dose of 18 dpa. X-ray diffraction measurements and cross-sectional transmission electron microscope observations revealed significant microstructural changes, including a large lattice expansion perpendicular to the film plane and the formation of high-density cavities after irradiation. However, the saturation magnetization and the shape of the magnetization curve showed almost no change, indicating the robustness of the magnetic properties of iron.

COMPLEX OF LABORATORY GROWTH FACILITIES FOR SOLUTION–MELT SYNTHESIS CRYSTALS OF IRON BORATE FeBO3 AND CRYSTALS OF SOLID SOLUTIONS ON ITS BASIS

A complex of laboratory growth facilities, designed for solution–melt synthesis of highly perfect single crystals of iron borate, as well as crystals based on this compound, has been developed and constructed. Equipping growth plants with program-controlled functional units makes it possible to fully automate the technological process. As a result of test experiments single crystals of iron borate FeBO3 and single crystals doped with diamagnetic gallium atoms, Fe1-xGaxBO3, were obtained. The high structural perfection of the synthesized samples was confirmed by X-ray diffraction analysis and high-resolution electron microscopy.

Effect of the free surface on near-surface void swelling in self-ion irradiated single crystal pure iron considering the carbon effect

The influence of ion-incident free surfaces on void swelling in near-surface regions was systematically studied using self-ion irradiation of single crystal pure iron. The key interest was to evaluate the effect of free surfaces not only on the formation of void-denuded zones but also on the swelling in the region immediately adjacent to the void-denuded zone. The irradiation matrix included beam energies varying from 1.0 to 5.0 MeV, peak displacements-per-atom levels of 50 and 100 dpa, and irradiation temperatures at 425 °C (at 6 × 10−3 peak dpa/sec, 475 °C (at 1.2 × 10−3 peak dpa/sec) and 525 °C (at 6 × 10−3 peak dpa/sec). The observed denuded depth Δx obtained from transmission electron microscopy was modified to incorporate the sputtering effect. The derived activation energy governing the denuding process is Ex4=1.65±0.03eV, which is significantly higher than the vacancy migration energy EVm known for Fe to be 0.67 eV. This difference is speculated to be due to the strong effect of relatively small amounts of dissolved carbon at 103 appm, which reduces the effective vacancy mobility and thereby increases the effective migration energy. Based on the effective vacancy migration energy extrapolated from a previous first-principle calculation for Fe containing various carbon levels, rate theory calculation was used to model the surface influence and the results support the speculation of carbon influence. For the region immediately adjacent to the void-denuded zone, swelling is locally suppressed, rising to reach the bulk swelling at a depth increment essentially equal to the denuded width. This suppression effect causes shifting of swelling vs. local dpa curves obtained from different peak dpa irradiations. Such shifting is proposed in the present study as a method to define the boundary of the surface-induced suppressed swelling zone beyond which the swelling can be considered to be fully free of surface influence.

Deltoidal icositetrahedron faceting on α-Fe crystals found on the surface of the Moon

Crystallographic analysis of scanning electron microscopy images of small μm-sized single crystals of b.c.c. iron found on the surface of the Moon shows that the deltoidal icositetrahedron faceting behaviour clearly seen is best describable as being from planes of the {229} form. While possibly unexpected given the lack of any report of such faceting in terrestrial and meteoritic b.c.c. iron single crystals, this deltoidal icositetrahedron faceting behaviour can be rationalised straightforwardly in terms of the local chemical conditions which will have been experienced by these crystals while growing from the vapour in the part of the lunar environment from which these samples were obtained.

Strain-Rate Dependence of Plasticity and Phase Transition in [001]-Oriented Single-Crystal Iron

Non-equilibrium molecular dynamics simulations have been used to investigate strain-rate dependence of plasticity and phase transition in [001]-oriented single-crystal iron under ramp compression. Here, plasticity is governed by deformation twinning, in which kinetics is tightly correlated with the loading rate. Over the investigated range of strain rates, a hardening-like effect is found to shift the onset of the structural bcc-to-hcp phase transformation to a high, almost constant stress during the ramp compression regime. However, when the ramp evolves into a shock wave, the bcc–hcp transition is triggered whenever the strain rate associated with the plastic deformation reaches some critical value, which depends on the loading rate, leading to a constitutive functional dependence of the transition onset stress on the plastic deformation rate, which is in overall consistence with the experimental data under laser compression.