Materials Science (cond-mat.mtrl-sci)

Abstract: Fatigue properties of additively manufactured (AM) materials depend on many factors such as AM processing parameter, microstructure, residual stress, surface roughness, porosities, post-treatments, etc. Their evaluation inevitably requires these factors combined as many as possible, thus resulting in low efficiency and high cost. In recent years, their assessment by leveraging the power of machine learning (ML) has gained increasing attentions. Here, we present a comprehensive overview on the state-of-the-art progress of applying ML strategies to predict fatigue properties of AM materials, as well as their dependence on AM processing and post-processing parameters such as laser power, scanning speed, layer height, hatch distance, built direction, post-heat temperature, etc. A few attempts in employing feedforward neural network (FNN), convolutional neural network (CNN), adaptive network-based fuzzy system (ANFS), support vector machine (SVM) and random forest (RF) to predict fatigue life and RF to predict fatigue crack growth rate are summarized. The ML models for predicting AM materials' fatigue properties are found intrinsically similar to the commonly used ones, but are modified to involve AM features. Finally, an outlook for challenges (i.e., small dataset, multifarious features, overfitting, low interpretability, unable extension from AM material data to structure life) and potential solutions for the ML prediction of AM materials' fatigue properties is provided.

Abstract: Magnetic semimetals form an attractive class of materials because of the non-trivial contributions of itinerant electrons to magnetism. Due to their relatively low-carrier-density nature, a doping level of those materials could be largely tuned by a gating technique. Here we demonstrate gate-tunable ferromagnetism in an emergent van der Waals magnetic semimetal Cr3Te4 based on an ion-gating technique. Upon doping electrons into the system, the Curie temperature (TC) sharply increases, approaching near to room temperature, then decreases to some extent. Interestingly, this non-monotonous variation of TC accompanies the switching of the magnetic anisotropy. Furthermore, such evolutions of TC and anisotropy occur synchronously with the sigh changes of the ordinary and anomalous Hall effects. Those results clearly elucidate that the magnetism in Cr3Te4 should be governed by its semimetallic band nature, where the band crossing points play a crucial role both for the magneto-transport properties and magnetism itself.

Abstract: Magnetic two-dimensional (2D) semiconductors have attracted a lot of attention because modern preparation techniques are capable of providing single crystal films of these materials with precise control of thickness down to the single-layer limit. It opens up a way to study rich variety of electronic and magnetic phenomena with promising routes towards potential applications. We have investigated the initial stages of epitaxial growth of the magnetic van der Waals semiconductor FeBr\textsubscript{2} on a single-crystal Au(111) substrate by means of low-temperature scanning tunneling microscopy, low-energy electron diffraction, x-ray photoemission spectroscopy, low-energy electron emission microscopy and x-ray photoemission electron microscopy. Magnetic properties of the one- and two-layer thick films were measured via x-ray absorption spectroscopy/x-ray magnetic circular dichroism. Our findings show a striking difference in the magnetic behaviour of the single layer of FeBr\textsubscript{2} and its bulk counterpart, which can be attributed to the modifications in the crystal structure due to the interaction with the substrate.

Abstract: In this study structural and mechanical properties of a 1 um thick Al2O3 coating, deposited on 316L stainless steel by Pulsed Laser Deposition (PLD), subjected to high energy ion irradiation were assessed. Mechanical properties of pristine and ion-modified specimens were investigated using the nanoindentation technique. A comprehensive characterization combining Transmission Electron Microscopy and Grazing-Incidence X-ray Diffraction provided deep insight into the structure of the tested material at the nano- and micro- scale. Variation in the local atomic ordering of the irradiated zone at different doses was investigated using a reduced distribution function analysis obtained from electron diffraction data. Findings from nanoindentation measurements revealed a slight reduction in hardness of all irradiated layers. At the same time TEM examination indicated that the irradiated layer remained amorphous over the whole dpa range. No evidence of crystallization, void formation or element segregation was observed up to the highest implanted dose. Reported mechanical and structural findings were critically compared with each other pointing to the conclusion that under given irradiation conditions, over the whole range of doses used, alumina coatings exhibit excellent radiation resistance. Obtained data strongly suggest that investigated material may be considered as a promising candidate for next-generation nuclear reactors, especially LFR-type, where high corrosion protection is one of the highest prerogatives to be met.

Abstract: It is well known that ion irradiation can be successfully used to reproduce microstructural features triggered by neutron irradiation. Even though the irradiation process brings many benefits, it is also associated with several drawbacks. For example, the penetration depth of the ion in the material is very limited. This is particularly important for energies below MeV, ultimately reducing the number of available irradiation facilities. In addition to that, extracting information exclusively from the modified volume may be challenging. Therefore, extreme caution must be taken when interpreting obtained data. Our work aims to compare the findings of nanomechanical studies already conducted separately on thin amorphous ceramic coatings irradiated with ions of different energies, hence layers of different thicknesses. In this work, we show that in some instances, the 10% rule may be obeyed. In order to prove our finding, we compared results obtained for ion irradiated (with two energies: 0.25 and 1.2 MeV up to 25dpa) alumina coating system. Mechanical properties of pristine and ion-irradiated specimens were studied by nanoindentation technique. Interestingly, the qualitative relationship between nanohardness and irradiation damage level is very similar, regardless of the energy used. The presented work proves that for some materials (e.g., hard coatings), the qualitative assessment of the mechanical changes using nanoindentation might be feasible even for shallow implantation depths.

Abstract: Optical pump-probe techniques like absorption spectroscopy and microwave conductivity are widely used to characterize the carrier dynamics in perovskites for optoelectronic applications. In contrast to the prevalent assumption of exponentials, here we predict the possibility of trap emission limited logarithmic and power-law transients. These predictions are validated by detailed numerical simulations and well supported by several experimental reports from recent literature. Interestingly, these findings indicate the need to revisit the existing schemes which rely on simplified rate equations and exponential decays to estimate the recombination parameters from pump-probe spectroscopy. Accordingly, we suggest appropriate methodologies to back extract parameters related to trap distribution from such non-exponential transients. Indeed, the insights shared in this manuscript could fundamentally impact the usage and interpretation of transient spectroscopy for emerging materials for optoelectronic applications.

Abstract: The physical properties of crystals are governed by their symmetry according to Neumann's principle. However, we present a case that contradicts this principle wherein the polarization is not invariant under its symmetry. We term this phenomenon as unconventional ferroelectricity in violation of Neumann's principle (UFVNP). Our group theory analysis reveals that 33 symmorphic space groups have the potential for UFVNP, with 26 of these symmorphic space groups belonging to non-polar groups. Notably, the polarization component in UFVNP materials is quantized. Our theory can explain the experimentally proven in-plane polarization of the monolayer {\alpha}-In2Se3, which has C3v symmetry. Additionally, we employ first-principles calculations to demonstrate the existence of UFVNP in Td phase AgBr, which was not initially anticipated to exhibit polarization. Thus, UFVNP plays an integral role in characterizing and exploring the possible applications of ferroelectrics, significantly expanding the range of available materials for study.

Abstract: Non-volatile manipulation of valley polarization in solids has long been desired for valleytronics applications but remains challenging. Here, we propose a novel strategy for non-volatile manipulating valleys through bilayer stacking, which enables spontaneous valley polarization without breaking time-reversal symmetry. We call this noval physics as bilayer stacking ferrovalley (BSFV). The group theory analysis reveals that the two-dimensional (2D) valley materials with hexagonal and square lattices can host BSFV. By searching the 2D material database, we discovered 14 monolayer 2D materials with direct gaps that are candidates for realizing BSFV. Further first-principles calculations demonstrate that BSFV exists in RhCl3 and InI bilayers. The bilayer stacking breaks their three- and four-fold rotation symmetry, resulting in 39 and 326 meV valley polarization, respectively. More interestingly, the valley polarization in our systems can be switched by interlayer sliding. Our study opens up a new direction for designing ferrovalley materials and thus greatly enriches the platform for the research of valleytronics.

Abstract: The first version of the machine learning greybox model i-Melt was trained to predict latent and observed properties of K$_2$O-Na$_2$O-Al$_2$O$_3$-SiO$_2$ melts and glasses. Here, we extend the model compositional range, which now allows accurate predictions of properties for glass-forming melts in the CaO-MgO-K$_2$O-Na$_2$O-Al$_2$O$_3$-SiO$_2$ system, including melt viscosity (accuracy equal or better than 0.4 log$_{10}$ Pa$\cdot$s in the 10$^{-1}$-10$^{15}$ log$_{10}$ Pa$\cdot$s range), configurational entropy at glass transition ($\leq$ 1 J mol$^{-1}$ K$^{-1}$), liquidus ($\leq$ 60 K) and glass transition ($\leq$ 16 K) temperatures, heat capacity ($\leq$ 3 \%) as well as glass density ($\leq$ 0.02 g cm$^{-3}$), optical refractive index ($\leq$ 0.006), Abbe number ($\leq$ 4), elastic modulus ($\leq$ 6 GPa), coefficient of thermal expansion ($\leq$ 1.1 10$^{-6}$ K$^{-1}$) and Raman spectra ($\leq$ 25 \%). Uncertainties on predictions also are now provided. The model offers new possibilities to explore how melt/glass properties change with composition and atomic structure.

Abstract: The integration of two-dimensional $MoS_{2}$ with $GaN$ recently attracted significant interest for future electronic/optoelectronic applications. However, the reported studies have been mainly carried out using heteroepitaxial $GaN$ templates on sapphire substrates, whereas the growth of $MoS_{2}$ on low-dislocation-density bulk GaN can be strategic for the realization of truly vertical devices. In this paper, we report the growth of ultrathin $MoS_{2}$ films, mostly composed by single-layers ($1L$), onto homoepitaxial $n-GaN$ on $n^{+}$ bulk substrates by sulfurization of a pre-deposited $MoO_{x}$ film. Highly uniform and conformal coverage of the $GaN$ surface was demonstrated by atomic force microscopy, while very low tensile strain (0.05%) and a significant $p^{+}$-type doping ($4.5 \times 10^{12} cm^{-2}$) of $1L-MoS_{2}$ was evaluated by Raman mapping. Atomic resolution structural and compositional analyses by aberration-corrected electron microscopy revealed a nearly-ideal van der Waals interface between $MoS_{2}$ and the $Ga$-terminated $GaN$ crystal, where only the topmost $Ga$ atoms are affected by oxidation. Furthermore, the relevant lattice parameters of the $MoS_{2}/GaN$ heterojunction, such as the van der Waals gap, were measured with high precision. Finally, the vertical current injection across this 2D/3D heterojunction has been investigated by nanoscale current-voltage analyses performed by conductive atomic force microscopy, showing a rectifying behavior with an average turn-on voltage $V_{on}=1.7 V$ under forward bias, consistent with the expected band alignment at the interface between $p^{+}$ doped $1L-MoS_{2}$ and $n-GaN$.

Abstract: Understanding the emergent electronic structure in twisted atomically thin layers has led to the exciting field of twistronics. However, practical applications of such systems are challenging since the specific angular correlations between the layers must be precisely controlled and the layers have to be single crystalline with uniform atomic ordering. Here, we suggest an alternative, simple and scalable approach where nanocrystalline two-dimensional (2D) film on three-dimensional (3D) substrates yield twisted-interface-dependent properties. Ultrawide-bandgap hexagonal boron nitride (h-BN) thin films are directly grown on high in-plane lattice mismatched wide-bandgap silicon carbide (4H-SiC) substrates to explore the twist-dependent structure-property correlations. Concurrently, nanocrystalline h-BN thin film shows strong non-linear second-harmonic generation and ultra-low cross-plane thermal conductivity at room temperature, which are attributed to the twisted domain edges between van der Waals stacked nanocrystals with random in-plane orientations. First-principles calculations based on time-dependent density functional theory manifest strong even-order optical nonlinearity in twisted h-BN layers. Our work unveils that directly deposited 2D nanocrystalline thin film on 3D substrates could provide easily accessible twist-interfaces, therefore enabling a simple and scalable approach to utilize the 2D-twistronics integrated in 3D material devices for next-generation nanotechnology.