The energy density of electrodeposition reactions makes them attractive for energy storage. Although its scientific inquiries nearly date back to the inception of electrochemistry, its behavior at microscopic dimensions (relevant to battery application) is mysteriously uncontrollable. We examine experimental reports of singular spatiotemporal evolutions with a hope to identify universality in deposition patterns. We conclude that a macroscopic mass transport instability cannot account for various growth morphologies and alludes to poorly understood materials interplay at smaller scales. We summarize representative characteristics of electrodeposition to encourage mechanistic investigations.

Atomic scale defects critically limit performance of semiconductor materials. To improve materials, defect effects and defect formation mechanisms must be understood. In this paper, we demonstrate multiple examples where molecular dynamics simulations have effectively addressed these issues that were not well addressed in prior experiments. In the first case, we report our recent progress on modelling graphene growth, where we found that defects in graphene are created around periphery of islands throughout graphene growth, not just in regions where graphene islands impinge as believed previously. In the second case, we report our recent progress on modelling TlBr, where we discovered that under an electric field, edge dislocations in TlBr migrate in both slip and climb directions. The climb motion ejects extensive vacancies that can cause the rapid aging of the material seen in experiments. In the third case, we discovered that the growth of InGaN films on (0001) surfaces suffers from a serious polymorphism problem that creates enormous amounts of defects. Growth on ($11\bar{2}0$) surfaces, on the other hand, results in single crystalline wurtzite films without any of these defects. In the fourth case, we first used simulations to derive dislocation energies that do not possess any noticeable statistical errors, and then used these error-free methods to discover possible misuse of misfit dislocation theory in past thin film studies. Finally, we highlight the significance of molecular dynamics simulations in reducing defects in the design space of nanostructures.

Cubic gallium nitride (GaN) is a wide bandgap semiconductor that exhibits a high crystallographic symmetry resulting in a lower inbuilt polarization which is useful for more efficient phosphor-free green light-emitting diodes. It has been grown using molecular beam epitaxy (MBE) and metal-organic chemical vapor deposition (MOCVD), which produce highly ordered thin films on compatible substrates. In this work, we report the chemical synthesis of GaN using chemical metathesis reaction in diethyl ether with lithium nitride and anhydrous gallium chloride as precursors, inside a nitrogen glove box at the room temperature. The resulting product was subsequently washed to remove lithium chloride and dried before vacuum annealing in a furnace at 850°C. Powder X-ray diffraction (XRD) scans of the as-prepared and annealed product reveal a mixed phase of GaN along with Ga2O3. Energy dispersive X-ray spectroscopy (EDAX) measurements show a nitrogen-poor product, which correlates well with the nearly black color of the powder. Diffuse reflectance spectroscopy (DRS) measurements were carried out with the obtained product on a barium sulfate substrate in a Perkin-Elmer Lambda 1050-UV-Vis-NIR spectrophotometer showing a strong absorbance below 400 nm. The energy band gap is bounded by values extracted from the Tauc plot and DRS measurements in the range of 3.2-3.5 eV, which is in good agreement with the known excitonic bandgap of cubic GaN (∼ 3.3 eV). Initial photoluminescence (PL) measurements using a Perkin-Elmer LS-55 spectrophotometer with an excitation wavelength of 310 nm reveal a weak emission centered around 440 nm corresponding to the known defect centers (D0X) in GaN. Further development of this process to form inks is expected to provide an alternate pathway to producing flexible phosphor-free lighting devices.

Recently, a new class of carbon allotrope called protomene was proposed. This new structure is composed of sp2 and sp3 carbon-bonds. Topologically, protomene can be considered as an sp3 carbon structure (∼80% of this bond type) doped by sp2 carbons. First-principles simulations have shown that protomene presents an electronic bandgap of ∼3.4 eV. However, up to now, its mechanical properties have not been investigated. In this work, we have investigated protomene mechanical behavior under tensile strain through fully atomistic reactive molecular dynamics simulations using the ReaxFF force field, as available in the LAMMPS code. At room temperature, our results show that the protomene is very stable and the obtained ultimate strength and ultimate stress indicates an anisotropic behavior. The highest ultimate strength was obtained for the x-direction, with a value of ∼110 GPa. As for the ultimate strain, the highest one was for the z-direction (∼25% of strain) before protomene mechanical fracture.

Design processes of functional polymers were accelerated by adopting the Bayesian optimization; the number of trials in the process was substantially reduced. The optimization process was more than forty time accelerated to find out the target polymer compared to the random selection. The optimization efficiency was found to be successfully improved by utilizing the standard deviation of predicted probability distribution of objective function. The performance of the method was robust for dataset size in the analysis; the target polymer could be found even for a small training dataset. The proposed method is a promising tool for the high-performance polymer design, and a wide range of its applications will be expected in the polymer industry.

Tricalcium phosphate (TCP) is a promising candidate in bone and dental tissue engineering applications. Though osteoconductive, its low osteoinductivity is a major concern. Trace elements addition at low concentrations are known for their impact on not only the osteoinductivity, but also physical and mechanical properties of TCP. Copper (Cu) is known for its role in vascularization and angiogenesis in biological systems. Here, we studied the effects of Cu addition on phase composition, porosity, microstructure and in vitro interaction with osteoblast (OB) cells. Our results showed that Cu stabilized the TCP structure, while no significant effect of microstructure and porosity was found. Cu at concentrations less than 1 wt.% did not have any cytotoxic effect while decreased proliferation of OBs were observed at 1 wt.% Cu doped TCP. Addition of Cu upregulated collagen type I and vascular endothelial growth factor expression in a dose dependent manner at early time-point. Furthermore, Cu reduced inflammatory gene expression by human osteoblasts. These findings show that addition of Cu to TCP may provide a therapeutic strategy that can be applied in bone tissue engineering applications.

A glass-ceramic borosilicate waste form is being considered for immobilization of waste streams of alkali, alkaline-earth, lanthanide, and transition metals generated by transuranic extraction for reprocessing used nuclear fuel. Waste forms are created by partial crystallization on cooling, primarily of oxyapatite and powellite phases. In-situ neutron diffraction experiments were performed to obtain detailed information about crystallization upon cooling from 1200°C. The combination of high temperatures and reactivity of borosilicate glass with typical containers used in neutron experiments, such as vanadium and niobium, prevented their use here. Therefore, methods using sealed thick-walled silica ampoules were developed for the in-situ studies. Unexpectedly, high neutron absorption, low crystal fraction, and high silica container background made quantification difficult for these high temperature measurements. As a follow-up, proof-of-concept measurements were performed on different potential high-temperature container materials, emphasizing crystalline materials so that residual glass in the waste form sample could be more easily analyzed. Room temperature measurements were conducted with a pre-crystallized sample in ‘ideal’ containers stable at low temperatures (i.e., vanadium and thin-wall silica capillaries) and compared to the same measurements in containers stable at high temperatures (i.e, platinum, single crystal sapphire, and thick-walled silica ampoules). Results suggested that Pt is probably the best choice if suitably sealed to prevent contamination from the sample after neutron activation.

The growth mechanism of C14 Laves phase in the bcc αFe matrix was determined as the ledge mechanism on the (110)α//(0001)C14 habit plane in Fe-20Cr-0.5Nb-1Mo (at%) alloys annealed at 1073 K for 24 hours, using conventional and scanning transmission electron microscopy. Terrace planes are the basal plane of hcp-based C14 structure. Precipitation particles tend to grow in plate shape depending on the anisotropic difference of lattice mismatch. The addition of Si with Mo remarkably enhances C14 Laves phase precipitation. The area fraction of Laves phase increases from 5.9% to 12.1% by the 2Si addition on Fe-20Cr-0.5Nb-2Mo alloys. Contrary to this, the addition of Si is not effective to increase Laves phase precipitation. It is indicated that Si improves the phase stability of C14 Laves phase while the partitioning of Mo into C14 Laves phase would be promoted due to the attractive interaction between Mo and Si.

Despite the improvements seen in efficiency of GaAs cells over the years, there remains room for improvement for it to approach the theoretical single junction limit posited by Shockley and Quiesser decades ago. One of the more pursued options is the growth of quantum wells within the structure of GaAs to enhance its photon absorption below its bandgap. Multiple Quantum Wells (MQW) have been an ongoing topic of research and discussion for the scientific community with structures like InGaAs/GaAs and InGaP/GaAs quantum wells producing promising results that could potentially improve overall energy conversion. Here, we used WEIN2K, a commercial density functional theory package, to study the ternary compound Ga1-xTlxAs and determine its electronic properties. Using these results combined with experimental confirmation we extend these properties to simulate its application to form a MQW GaAs/ Ga1-xTlxAs solar cell. Ga1-xTlxAs is a tunable ternary compound, with its bandgap being strongly dependent on the concentration of Tl present. Concentrations of Tl as low as 7% can reduce the bandgap of Ga1-xTlxAs to roughly 1.30 eV from GaAs’s 1.45 eV at room temperature with as little as a 1.7% increase in lattice constant. The change in bandgap, accompanied by the relatively small change in lattice constant makes Ga1-xTlxAs a strong candidate for a MQW cell with little to no strain balancing required within the structure to minimize unwanted defects that impede charge collection within the device. Our GaAs photodiode with TlGaAs MQWs shows an expanded absorption band and improved conversion efficiency over the standard GaAs photovoltaic cell with dilute concentrations of Tl incorporated into the compound.

Nano-patterned surfaces have potential applications in the development of efficient solar cells through multiple internal reflections and may be used to fulfil the energy demand of rural India. Therefore, the basic understanding of growth mechanism of patterns under ion irradiation is much required. Here, the ripple patterns are grown on Si (100) surfaces for two specific ion irradiation conditions. First, the two set of samples (namely set-A and set-B) of Si (100) are irradiated by 50 keVAr+ ion beam at oblique (60°) and normal incidence, respectively, using ion fluence of 5×1016 ions/ cm2. The aim of this first stage irradiation at two different angles is the creation of different depth locations of amorphous/crystalline (a/c) interface while keeping the free surface similar in surface features, which is a crucial parameter in surface growth. Further, the sequential second stage irradiation is carried out at 60° for the same energy of Ar beam for the fluences 3×1017 to 9×1017 ions/cm2 to see the evolution of ripple patterns. Atomic force microscopy (AFM) study shows that the ripple pattern ordering is better in set-A rather than set-B. Lateral correlation length of each ripple structure surface is computed by autocorrelation function while roughness exponent is measured with height-height correlation function. Fractals behaviors of patterned on Si (100) surface are found to be sensitive to the two stage irradiation approach. The understanding of the mechanism of nano-patterns formation may be useful to develop efficient solar systems for the needs of energy in rural India.

We have examined tensile properties of a novel heat-resistant aluminium (Al)-based alloy (with a composition of Al-5Mg-3.5Zn (at%)) strengthened by the T-Al6Mg11Zn11 (cubic) intermetallic phase at various temperatures. The tested specimens of the present alloy were solution-treated at 450°C for 24 h and subsequently aged at 200 or 300 oC for 1 h. The granular precipitates of the T phase were dispersed rather homogenously in the grain interior in the specimen aged at 300°C. In the specimen aged at 200°C, numerous fine precipitates with a mean size of ∼20 nm were observed in the α-Al matrix. The specimen pre-aged at 200°C for 1 h exhibited a superior strength to the conventional Al alloys at elevated temperatures ranging from 150 to 200°C (corresponding to service temperatures for compressor impellers in turbochargers).

Ultraviolet light-emitting diodes (UVLEDs) with phosphor materials have considerable advantages over traditional illumination devices. Doping with rare earth ions can modify the optical spectrum of phosphor materials, but rare earths are very expensive. Thus, replacing rare earths with a common material would provide a great potential for the wide application in the future. In this study, we discovered that a novel type of semiconductor nanometre powder, namely manganese cobalt nickel copper oxide (MCNC), is able to emit blue-green wavelength spectrum when exited by 365-400nmUVLED. In addition, MCNC shows less attenuation of luminescence efficiency than other UVLED phosphor materials doped with rare earths with temperature increase. It is thus concluded that MCNC is a promising low-cost material to replace rare earths to adjust the optical spectrum wavelength of UVLED. This is the first time that nano-scale MCNC is reported to possess the property to change the optical spectrum wavelength of UVLED. This provides a new mechanical and nanometer phosphor material without rare earth doping to shift the wavelength spectrum.

In this work, a poly-Si0.35Ge0.65 microelectromechanical systems (MEMS)- based actuator was designed and fabricated using a CMOS compatible standard process to specifically strain a bi-layered (2L) MoS2 flake and measure its electrical properties. Experimental results of the MEMS-TMDC device show an increase of conductivity up to three orders of magnitude by means of vertical actuation using the substrate as the body terminal. A force balance model of the MEMS-TMDC was used to determine the amount of strain induced in the MoS2 flake. Strains as high as 3.3% is reported using the model fitted to the experimental data.