On-the-Fly Machine Learning Force Field Study of Liquid-Al/Solid-TiB2 Interfaces.

Using the on-the-fly machine learning force field, simulations were performed to study the atomic structure evolution of the liquid-Al/solid-TiB2 interface with two different terminations, aiming to deepen the understanding of the mechanism of TiB2 as nucleating particles in an aluminum alloy. We conducted simulations using MLFF for up to 100 ps, enabling us to observe the interfacial properties from a deeper and more comprehensive perspective. The nucleation potential of TiB2 particles is determined by the formation of various ordered structures at the interface, which is significantly influenced by the termination of the TiB2 (0001) surface. The evolution of the interface during heterogeneous nucleation processes with different terminations is described using structural information and dynamic characteristics. The Ti-terminated surface is more prone to forming quasi-solid regions compared to the B-termination. Analysis of mean square displacement and vibrational density of states indicates that the liquid layer at the Ti-terminated interface is closer in characteristics to a solid compared to the B-terminated interface. We also found that on the TiB2 (0001) surface different terminations give rise to distinct ordered structures at the interfaces, which is ascribed to their different diffusion abilities.

Influence of Aging Treatment Regimes on Microstructure and Mechanical Properties of Selective Laser Melted 17-4 PH Steel.

Aging is indispensable for balancing the strength and ductility of selective laser melted (SLM) precipitation hardening steels. This work investigated the influence of aging temperature and time on the microstructure and mechanical properties of SLM 17-4 PH steel. The 17-4 PH steel was fabricated by SLM under a protective argon atmosphere (99.99 vol.%), then the microstructure and phase composition after different aging treatments were characterized via different advanced material characterization techniques, and the mechanical properties were systematically compared. Coarse martensite laths were observed in the aged samples compared with the as-built ones, regardless of the aging time and temperature. Increasing the aging temperature resulted in a larger grain size of the martensite lath and precipitation. The aging treatment induced the formation of the austenite phase with a face-centered cubic (FCC) structure. With prolonged aging treatment, the volume fraction of the austenite phase increased, which agreed with the EBSD phase mappings. The ultimate tensile strength (UTS) and yield strength gradually increased with increasing aging times at 482 °C. The UTS reached its peak value after aging for 3 h at 482 °C, which was similar to the trend of microhardness (i.e., UTS = 1353.4 MPa). However, the ductility of the SLM 17-4 PH steel decreased rapidly after aging treatment. This work reveals the influence of heat treatment on SLM 17-4 steel and proposes an optimal heat-treatment regime for the SLM high-performance steels.

Glide Mobility of a-Type Edge Dislocations in Aluminum Nitride by Molecular Dynamics Simulation.

Classical molecular dynamics simulations are performed to investigate the motion of a-type edge dislocations in wurtzite aluminum nitride (AlN). The nucleation and propagation of kinks are observed via the dislocation extraction algorithm. Our simulation results show that the nucleation energy of the kink pair in AlN is 1.2 eV and that the migration energy is 2.8 eV. The Peierls stress of the 1/3⟨112̅0⟩{101̅0} edge dislocation at 0 K is 15.9 GPa. The viscous motion of dislocations occurs when τ > τ p , and the dislocation velocity is inversely proportional to the temperature and directly proportional to the applied stress. Below room temperature, the value of the critical resolved shear stress (CRSS) on the prismatic plane is the lowest, which suggests that the dislocation mobility on the prismatic plane is the easiest. The CRSS on the pyramidal plane is always the highest at all temperatures, which suggests that pyramidal slip is the hardest among these three slip systems.

Strong Magnetic-Field-Engineered Porous Template for Fabricating Hierarchical Porous Ni-Co-Zn-P Nanoplate Arrays as Battery-Type Electrodes of Advanced All-Solid-State Supercapacitors.

The sluggish charge transport kinetics that exist in the energy storage process of all-solid-state supercapacitors (ASSSCs) can be improved by designing open hierarchical porous structures for binder-free electrodes. Herein, a template-directed strategy is developed to fabricate open hierarchical porous Ni-Co-Zn-P nanoplate arrays (NCZP6T) through phosphating the electrodeposited NiCo-LDH nanosheets loaded on a template. At first, porous conductive NiZn alloy nanoplate arrays are rationally devised as the template by a strong magnetic field (SMF)-assisted electrodeposition. The Lorentz force caused by coupling the SMF with the electrical current induces a magnetohydrodynamic (MHD) flow (including the micro-MHD flow), which homogenizes the deposition coating, tunes the nucleation and growth of the NiZn alloy, and produces pores in the nanoplates. The open hierarchical porous structure offers a larger specific surface area and pore volume for accelerating charge transport and gives a synergistic effect between the inner porous conductive NiZn array template and the outer electrochemical active phosphides for high-performance hybrid ASSSCs. Accordingly, the battery-type electrode of NCZP6T shows a much higher specific capacitance of 3.81 F cm-2 at 1 mA cm-2, enhanced rate capability, and remarkable cycling stability at progressively varying current densities. Finally, the NCZP6T//FeS ASSSC delivers a high energy density of 77 µW h cm-2 at a large power density of 12 mW cm-2, outperforming most state-of-the-art supercapacitors.

Addressing Unfavorable Influence of Particle Cracking with a Strengthened Shell Layer in Ni-Rich Cathodes.

Ni-rich layered materials are widely accepted as pivotal cathode materials to realize low-cost high-energy-density batteries. However, they still suffer from the intrinsic mechanically induced degradation due to the large lattice deformation. Here, we fabricate a strengthened shell layer on polycrystalline secondary particles to address the unfavorable influence of particle cracking instead of suppressing their bulky pulverization. This tough layer, constructed via welding LiNi0.8Co0.1Mn0.1O2 primary particles with a Nb-based ceramic, increases Young's modulus of the particles 2.6 times. This layer allows the particles work properly with the intact spherical morphology even after bulk cracking. It seems that this tough skin stops the bulky flaws growing into perforated fissures and keeps the electrodes from quick polarization. This approach demonstrates that, besides addressing the intrinsic challenges directly, appropriate particle engineering is another efficient way to exploit the potentials of Ni-rich cathodes and power batteries made out of them.

Influence of the pore size and porosity of selective laser melted Ti6Al4V ELI porous scaffold on cell proliferation, osteogenesis and bone ingrowth.

This paper systematically investigates the biomedical performance of selective laser melted (SLM) porous Ti6Al4V ELI scaffolds for bone implantation through in vitro and in vivo experiments. Scaffolds with pore sizes of 500 µm, 600 µm and 700 µm and porosities of 60% and 70% were manufactured in order to explore the optimum pore size and porosity. Rat bone marrow mesenchymal stem cells (rBMMSCs) were used in the in vitro experiments. Cell Counting Kit-8, live/dead staining and scanning electron microscope were used to assess the cytotoxicity of the porous scaffolds. DNA content quantification was performed to investigate cell proliferation on the porous scaffolds. The osteogenic differentiation of cells was measured by alkaline phosphatase (ALP) activity and osteogenic gene expressions, including bone morphogenetic protein-2 (BMP-2), collagen type 1α1 (COL-1), osteocalcin (OCN), osteopontin (OPN) and runt-related transcription factor-2 (RUNX-2). The Sprague-Dawley (SD) rat models with distal femoral condyles defect were used in the in vivo experiments. Micro-CT analysis and histological analysis were performed after implantation surgery to reveal the bone ingrowth into the porous scaffolds. All in vitro data were analyzed by one-way ANOVA followed by Tukey post hoc tests, in vivo data were analyzed using Kruskall-Wallis ANOVA and Conover-Inman post-hoc test. Based on the in vitro and in vivo experiments, it is found that the porous scaffolds manufactured by SLM did not induce a cytotoxic effect. Among all the porous scaffolds, the scaffold with a pore size of 500 µm and porosity of 60% showed the best cell proliferation and osteogenic differentiation (in vitro experiments) and bone ingrowth (in vivo experiments).

Effect of ultra-strong static magnetic field on bacteria: application of Fourier-transform infrared spectroscopy combined with cluster analysis and deconvolution.

A new method based on Fourier-transform infrared (FTIR) spectroscopy combined with cluster analysis and deconvolution was established to investigate the biological effect of an ultra-strong static magnetic field (SMF) of 10.0 T on Escherichia coli and Staphylococcus aureus. FTIR spectroscopy was applied to characterize the spectroscopic fingerprints of these bacterial cells with or without the treatment of the SMF. After the calculation, the results of cluster analysis indicated that the SMF had significant effects on E. coli compared with S. aureus, and the effects were reflected by the changes of spectral region of 1500-1200 cm(-1). The deconvolution results of this major indication region showed that the composition and conformation of nucleic acid, protein, and fatty acid of E. coli were altered under the magnetic conditions.

[Arthroscopic GraftLink technique reconstruction combined with suture anchor fixation for anterior cruciate ligament and medial collateral ligament injuries].

OBJECTIVE: To investigate the effectiveness of arthroscopic GraftLink technique reconstruction combined with suture anchor fixation in treatment of anterior cruciate ligament (ACL) rupture and medial collateral ligament (MCL) grade Ⅲ injury. METHODS: Between June 2015 and February 2018, 28 patients with ACL rupture and MCL grade Ⅲ injury were treated. Arthroscopic GraftLink technique was used to reconstruct ACL with autologous peroneus longus tendon (PLT), and suture anchor fixation was used to repair MCL. There were 22 males and 6 females, aged 21-47 years, with an average age of 30.4 years. The cause of injury included traffic accident in 18 cases, falling from height in 7 cases, and sports injury in 3 cases. The time from injury to admission was 1-2 weeks, with an average of 1.3 weeks. The preoperative Lysholm score of knee joint was 46.8±3.0 and the International Knee Documentation Commission (IKDC) score was 49.2±2.7. The American Orthopaedic Foot and Ankle Society (AOFAS) score of ankle joint was 98.29±0.72. Both Lachman test and valgus stress test were positive. There were 8 cases of meniscus injury and 2 cases of cartilage injury. RESULTS: The operation time ranged from 55 to 90 minutes, with an average of 72.5 minutes. All incisions healed by first intention after operation, and no complications related to operation occurred. All patients were followed up 6-38 months, with an average of 20.7 months. At 3 months after operation, the range of motion of the knee joint was 116- 132°, with an average of 122°. Lachman test showed that the anterior translation more than 5 mm in 2 cases, and the others were negative; while the valgus stress test showed that all patients were positive. At 6 months after operation, the Lysholm score and IKDC score of knee joint were 90.2±1.8 and 93.5±2.3, respectively, which were significantly higher than preoperative scores ( t=31.60, P=0.00; t=29.91, P=0.01); AOFAS score of ankle joint was 97.86±0.68, with no significant difference compared with preoperative score ( t=2.89, P=0.08). KT-1000 test showed that the difference of anterior relaxation between bilateral knee joints was less than 2 mm in 25 cases and 3 to 5 mm in 3 cases. CONCLUSION: The method of ACL reconstruction via arthroscopic GraftLink technique with PLT and MCL repair via suture anchor fixation has the advantages of less knee injury and faster recovery, and there is no significant impact on ankle function after tendon removal.

Solute trapping in Al-Cu alloys caused by a 29 Tesla super high static magnetic field.

Solidification of Al-Cu alloys has been investigated using a 29 Tesla super high static magnetic field (SHSMF). The results show that, by imposing a 29 Tesla SHSMF, the size of primary phases and spacing of eutectic structure have been refined through the increase of undercooling which results from the suppression of diffusion coefficient. The diffusion coefficient of atoms in the liquid matrix decreases to be about 1.2 × 10-12 m2/s. The lattice constants are reduced and high dislocation density forms in the primary phase, which induces a solute trapping effects. The spacing of (110) plane in Al2Cu is corrected to be 4.3123 Å and 4.2628 Å for Al-40 wt.%Cu alloys treated without and with a SHSMF. The spacing of (111) plane in Al is corrected to be 2.3351 Å and 2.3258 Å for Al-26 wt.%Cu alloys treated without and with a SHSMF. The compression yield strength has been improved by about 42% from 268 MPa to 462 MPa for Al-26 wt.%Cu and 42.5% from 248 MPa to 431 MPa for Al-40 wt.%Cu. The maximum elastic strain increases from about 2% to 4.3% for Al-26 wt.%Cu and from 2% to 4% for Al-40 wt.%Cu. It is expected that SHSMF is beneficial to process materials with high mechanical properties.

Enhanced strength-ductility synergy in ultrafine-grained eutectic high-entropy alloys by inheriting microstructural lamellae.

Realizing improved strength-ductility synergy in eutectic alloys acting as in situ composite materials remains a challenge in conventional eutectic systems, which is why eutectic high-entropy alloys (EHEAs), a newly-emerging multi-principal-element eutectic category, may offer wider in situ composite possibilities. Here, we use an AlCoCrFeNi2.1 EHEA to engineer an ultrafine-grained duplex microstructure that deliberately inherits its composite lamellar nature by tailored thermo-mechanical processing to achieve property combinations which are not accessible to previously-reported reinforcement methodologies. The as-prepared samples exhibit hierarchically-structural heterogeneity due to phase decomposition, and the improved mechanical response during deformation is attributed to both a two-hierarchical constraint effect and a self-generated microcrack-arresting mechanism. This work provides a pathway for strengthening eutectic alloys and widens the design toolbox for high-performance materials based upon EHEAs.

Effects of a high-gradient magnetic field on the migratory behavior of primary crystal silicon in hypereutectic Al-Si alloy.

The migration of primary Si grains during the solidification of Al-18 wt%Si alloy under a high-gradient magnetic field has been investigated experimentally. It was found that under a gradient magnetic field, the primary Si grains migrated toward one end of the specimen, forming a Si-rich layer, and the thickness of the Si-rich layer increased with increasing magnetic flux density. No movement of Si grains was apparent under a magnetic field below 2.3 T. For magnetic fields above 6.6 T, however, the thickness of the Si-rich layer was almost constant. It was shown that the static field also played a role in impeding the movement of the grains. The primary Si grains were refined in the Si layer, even though the primary silicon grains were very dense. The effect of the magnetic flux density on the migratory behavior is discussed.

Influence of a transverse static magnetic field on the orientation and peritectic reaction of Cu-10.5 at.% Sn peritectic alloy.

Peritectic alloy Cu-10.5 at.% Sn was directionally solidified at various growth speeds under a transverse static magnetic field. The experimental results indicated that the magnetic field caused the deformation of macroscopic interface morphology, the crystal orientation of primary phase along solidification direction, and the occurrence of peritectic reaction. The numerical simulations showed that the application of the magnetic field induced the formation of a unidirectional thermoelectric magnetic convection (TEMC), which modified solute transport in the liquid phase thereby enriching the solute concentration both at the sample and tri-junction scales. The modification of solidification structures under the magnetic field should be attributed to TEMC driven heat transfer and solute transport.

Manganese Removal from Liquid Nickel by Hydrogen Plasma Arc Melting.

In this work, the removal of manganese from nickel melts by Ar and (10%, 20% and 40%) H2 plasma arc melting under various pressures (0.01⁻0.02, 0.04⁻0.05 and 0.09⁻0.1 MPa) was investigated experimentally. The results show that only a slight reduction in the manganese content is obtained by Ar plasma arc melting (PAM). By contrast, the manganese content of liquid nickel decreases noticeably upon the addition of hydrogen to plasma gas, and the rate of manganese removal increases with increasing hydrogen volume fraction. In addition, the reduction in the pressure enhances the efficiency of manganese removal from liquid nickel by hydrogen plasma arc melting (HPAM). The process of manganese removal by HPAM was found to obey a first-order rate law. From kinetic analysis, the rate of reduction in the manganese content increases proportionally to the 0.73⁻0.75th power of the hydrogen volume fraction in the plasma gas. However, the rate of the manganese content reduction increases proportionally to approximately 0.88th power of %H2 in the plasma gas for the initial manganese content of 0.89 mass%, which is slightly higher than that for the initial manganese concentration of 0.45 mass%. Thermodynamic analysis indicates that the volatilization of manganese benefits from negative pressure and the presence of active hydrogen atoms that act as the transfer media of the metal vapor in the gas boundary layer.

Improvement in creep life of a nickel-based single-crystal superalloy via composition homogeneity on the multiscales by magnetic-field-assisted directional solidification.

The improvement of the creep properties of single-crystal superalloys is always strongly motivated by the vast growing demand from the aviation, aerospace, and gas engine. In this study, a static magnetic-field-assisted solidification process significantly improves the creep life of single-crystal superalloys. The mechanism originates from an increase in the composition homogeneity on the multiscales, which further decreases the lattice misfit of γ/γ' phases and affects the phase precipitation. The phase-precipitation change is reflected as the decrease in the γ' size and the contents of carbides and γ/γ' eutectic, which can be further verified by the variation of the cracks number and raft thickness near the fracture surface. The variation of element partition decreases the dislocation quantity within the γ/γ' phases of the samples during the crept deformation. Though the magnetic field in the study destroys the single-crystal integrity, it does not offset the benefits from the compositional homogeneity. The proposed means shows a great potential application in industry owing to its easy implement. The uncovered mechanism provides a guideline for controlling microstructures and mechanical properties of alloys with multiple components and multiple phases using a magnetic field.

Formation mechanism of axial macrosegregation of primary phases induced by a static magnetic field during directional solidification.

Understanding the macrosegregation formed by applying magnetic fields is of high commercial importance. This work investigates how static magnetic fields control the solute and primary phase distributions in four directionally solidified alloys (i.e., Al-Cu, Al-Si, Al-Ni and Zn-Cu alloys). Experimental results demonstrate that significant axial macrosegregation of the solute and primary phases (i.e., Al2Cu, Si, Al3Ni and Zn5Cu phases) occurs at the initial solidification stage of the samples. This finding is accompanied by two interface transitions in the mushy zone: quasi planar → sloping → quasi planar. The amplitude of the macrosegregation of the primary phases under the magnetic field is related to the magnetic field intensity, temperature gradient and growth speed. The corresponding numerical simulations present a unidirectional thermoelectric (TE) magnetic convection pattern in the mushy zone as a consequence of the interaction between the magnetic field and TE current. Furthermore, a model is proposed to explain the peculiar macrosegregation phenomenon by considering the effect of the forced TE magnetic convection on the solute distribution. The present study not only offers a new approach to control the solute distribution by applying a static magnetic field but also facilitates the understanding of crystal growth in the solute that is controlled by the static magnetic field during directional solidification.

On the texture, phase and tensile properties of commercially pure Ti produced via selective laser melting assisted by static magnetic field.

Tensile strength and ductility of Selective Laser Melting (SLM) processed commercially pure Ti (CP-Ti) were simultaneous enhanced by preforming the melting/solidification processes under Static Magnetic Field (SMF). The effects of SMF on microstructure and tensile properties were examined. The SMF-SLMed CP-Ti sample presents a microstructure of fine acicular martensitic α'-Ti and lath-shaped α-Ti. Meanwhile, the texture structure of SLMed CP-Ti was eliminated after adding a SMF. The SMF-SLM process offers new avenues to ameliorate the microstructure and improve the mechanical properties of SLMed sample.

Alternating-magnetic-field induced enhancement of diffusivity in Ni-Cr alloys.

For applying an alternating magnetic field (AMF) in materials processing it is of high significance to understand the physical mechanisms behind the change in diffusivity in the AMF. In this work, the effect of the AMF on interdiffusion in a Ni-Cr alloy was investigated with a diffusion couple. The interdiffusion coefficient was found to increase with increasing AMF intensity. The faster diffusivity is a consequence of the enhancement of the dislocation density in the diffusion couples that was confirmed by the broadening of X-ray diffraction peaks. The higher dislocation density is attributed to the magnetoplastic effect (MPE). Theoretical considerations on the relation of MPE, dislocation density and diffusivity are in agreement with the experimental results.

Measurement of contact angles at room temperature in high magnetic field.

The contact angle (CA) goniometer adaptable to a superconducting magnet was developed based on the sessile drop method. The goniometer mainly consisted of the sampling system, the supporting system, and the image acquisition system. Some improvements were taken to avoid the effects of the magnetic field (MF) on the CA measurement. As an example, the CAs of water on two substrates of silica and polymethyl methacrylate (PMMA) were measured using the goniometer. The results with and without a MF showed a good repeatability and reliability. Additionally, the MF was found to reduce the CA of water, which probably stemmed from the change of the surface tension in the MF. The CA goniometer will become an important tool which is used to study the wettability of liquids on a solid in the MF.

Effect of a weak transverse magnetic field on the microstructure in directionally solidified peritectic alloys.

Effect of a weak transverse magnetic field on the microstructures in directionally solidified Fe-Ni and Pb-Bi peritectic alloys has been investigated experimentally. The results indicate that the magnetic field can induce the formation of banded and island-like structures and refine the primary phase in peritectic alloys. The above results are enhanced with increasing magnetic field. Furthermore, electron probe micro analyzer (EPMA) analysis reveals that the magnetic field increases the Ni solute content on one side and enhances the solid solubility in the primary phase in the Fe-Ni alloy. The thermoelectric (TE) power difference at the liquid/solid interface of the Pb-Bi peritectic alloy is measured in situ, and the results show that a TE power difference exists at the liquid/solid interface. 3 D numerical simulations for the TE magnetic convection in the liquid are performed, and the results show that a unidirectional TE magnetic convection forms in the liquid near the liquid/solid interface during directional solidification under a transverse magnetic field and that the amplitude of the TE magnetic convection at different scales is different. The TE magnetic convections on the macroscopic interface and the cell/dendrite scales are responsible for the modification of microstructures during directional solidification under a magnetic field.

Refinement and growth enhancement of Al2Cu phase during magnetic field assisting directional solidification of hypereutectic Al-Cu alloy.

Understanding how the magnetic fields affect the formation of reinforced phase during solidification is crucial to tailor the structure and therefor the performance of metal matrix in situ composites. In this study, a hypereutectic Al-40 wt.%Cu alloy has been directionally solidified under various axial magnetic fields and the morphology of Al2Cu phase was quantified in 3D by means of high resolution synchrotron X-ray tomography. With rising magnetic fields, both increase of Al2Cu phase's total volume and decrease of each column's transverse section area were found. These results respectively indicate the growth enhancement and refinement of the primary Al2Cu phase in the magnetic field assisting directional solidification. The thermoelectric magnetic forces (TEMF) causing torque and dislocation multiplication in the faceted primary phases were thought dedicate to respectively the refinement and growth enhancement. To verify this, a real structure based 3D simulation of TEMF in Al2Cu column was carried out, and the dislocations in the Al2Cu phase obtained without and with a 10T high magnetic field were analysed by the transmission electron microscope.