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- ItemReal Time Predictions of VGF-GaAs Growth Dynamics by LSTM Neural Networks(Basel : MDPI, 2021) Dropka, Natasha; Ecklebe, Stefan; Holena, MartinThe aim of this study was to assess the aptitude of the recurrent Long Short-Term Memory (LSTM) neural networks for fast and accurate predictions of process dynamics in vertical-gradient-freeze growth of gallium arsenide crystals (VGF-GaAs) using datasets generated by numerical transient simulations. Real time predictions of the temperatures and solid–liquid interface position in GaAs are crucial for control applications and for process visualization, i.e., for generation of digital twins. In the reported study, an LSTM network was trained on 1950 datasets with 2 external inputs and 6 outputs. Based on network performance criteria and training results, LSTMs showed the very accurate predictions of the VGF-GaAs growth process with median root-mean-square-error (RMSE) values of 2 × 10−3. This deep learning method achieved a superior predictive accuracy and timeliness compared with more traditional Nonlinear AutoRegressive eXogenous (NARX) recurrent networks.
- ItemApplication of Artificial Neural Networks in Crystal Growth of Electronic and Opto-Electronic Materials(Basel : MDPI, 2020) Dropka, Natasha; Holena, MartinIn this review, we summarize the results concerning the application of artificial neural networks (ANNs) in the crystal growth of electronic and opto-electronic materials. The main reason for using ANNs is to detect the patterns and relationships in non-linear static and dynamic data sets which are common in crystal growth processes, all in a real time. The fast forecasting is particularly important for the process control, since common numerical simulations are slow and in situ measurements of key process parameters are not feasible. This important machine learning approach thus makes it possible to determine optimized parameters for high-quality up-scaled crystals in real time. © 2020 by the authors. Licensee MDPI, Basel, Switzerland.
- ItemCrystal growth and thermodynamic investigation of Bi2M2+O4 (M = Pd, Cu)(London : RSC, 2021) Wolff, Nora; Klimm, Detlef; Habicht, Klaus; Fritsch, KatharinaPhase equilibria that are relevant for the growth of Bi2MO4 have been studied experimentally, and the ternary phase diagrams of Bi2O3–PdO2–Pd and Bi2O3–Cu2O–CuO and its isopleth section Bi2O3–CuO were redetermined. It is shown that every melting and crystallization process is always accompanied by a redox process at the phase boundary and that for both title compounds, the valence of the transition metal is lowered during melting. Vice versa, during crystal growth, O2 must be transported through the melt to the phase boundary. Based on these new insights provided by our thermodynamic studies, Bi2CuO4 single crystals with a length of up to 7 cm and a diameter of 6 mm were grown by the OFZ technique to be used for investigations of magnetic, electronic and thermal transport properties. The grown crystals were characterized by powder X-ray diffraction, Laue, magnetization and specific heat measurements.
- ItemDiscovery, Crystal Growth, and Characterization of Garnet Eu2PbSb2Zn3O12(Weinheim : Wiley-VCH, 2020) Morrow, Ryan; Sturza, Mihai I.; Ray, Rajyavardhan; Himcinschi, Cameliu; Kern, Jonas; Schlender, Philipp; Richter, Manuel; Wurmehl, Sabine; Büchner, BerndSingle crystal specimens of previously unknown garnet Eu2PbSb2Zn3O12 were grown in a reactive PbO:PbF2 flux medium. The crystals were characterized by a combination of X-ray crystallography, magnetization measurements, and the optical techniques of Raman, photoluminescence, and UV/Vis spectroscopy. The material exhibits Van Vleck paramagnetism associated with the J = 0 state of Eu3+, which was possible to accurately fit to a theoretical model. Band structure calculations were performed and compared to the experimental band gap of 1.98 eV. The crystals demonstrate photoluminescence associated with the 4f 6 configuration of the Eu3+ ions sitting at the distorted 8-coordinate garnet A site. The title compound represents a unique quinary contribution to a relatively unexplored area of rare earth bearing garnet crystal chemistry. © 2020 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA.
- ItemCharacterization of Silicon Crystals Grown from Melt in a Granulate Crucible(Warrendale, Pa : TMS, 2020) Dadzis, K.; Menzel, R.; Juda, U.; Irmscher, K.; Kranert, C.; Müller, M.; Ehrl, M.; Weingärtner, R.; Reimann, C.; Abrosimov, N.; Riemann, H.The growth of silicon crystals from a melt contained in a granulate crucible significantly differs from the classical growth techniques because of the granulate feedstock and the continuous growth process. We performed a systematic study of impurities and structural defects in several such crystals with diameters up to 60 mm. The possible origin of various defects is discussed and attributed to feedstock (concentration of transition metals), growth setup (carbon concentration), or growth process (dislocation density), showing the potential for further optimization. A distinct correlation between crystal defects and bulk carrier lifetime is observed. A bulk carrier lifetime with values up to 600 μs on passivated surfaces of dislocation-free parts of the crystal is currently achieved.
- ItemEngineering the semiconductor/oxide interaction for stacking twin suppression in single crystalline epitaxial silicon(111)/insulator/Si(111) heterostructures(College Park, MD : Institute of Physics Publishing, 2008) Schroetter, T.; Zaumseil, P.; Seifarth, O.; Giussani, A.; Müssig, H.-J.; Storck, P.; Geiger, D.; Lichte, H.; Dabrowski, J.The integration of alternative semiconductor layers on the Si material platform via oxide heterostructures is of interest to increase the performance and/or functionality of future Si-based integrated circuits. The single crystalline quality of epitaxial (epi) semiconductor-insulator-Si heterostructures is however limited by too high defect densities, mainly due to a lack of knowledge about the fundamental physics of the heteroepitaxy mechanisms at work. To shed light on the physics of stacking twin formation as one of the major defect mechanisms in (111)-oriented fcc-related heterostructures on Si(111), we report a detailed experimental and theoretical study on the structure and defect properties of epi-Si(111)/Y2O 3/Pr2O3/Si(111) heterostructures. Synchrotron radiation-grazing incidence x-ray diffraction (SR-GIXRD) proves that the engineered Y2O3/Pr2O3 buffer dielectric heterostructure on Si(111) allows control of the stacking sequence of the overgrowing single crystalline epi-Si(111) layers. The epitaxy relationship of the epi-Si(111)/insulator/Si(111) heterostructure is characterized by a type A/B/A stacking configuration. Theoretical ab initio calculations show that this stacking sequence control of the heterostructure is mainly achieved by electrostatic interaction effects across the ionic oxide/covalent Si interface (IF). Transmission electron microscopy (TEM) studies detect only a small population of misaligned type B epi-Si(111) stacking twins whose location is limited to the oxide/epiSi IF region. Engineering the oxide/semiconductor IF physics by using tailored oxide systems opens thus a promising approach to grow heterostructures with well-controlled properties. © IOP Publishing Ltd and Deutsche Physikalische Gesellschaft.
- ItemPhase diagram studies for the growth of (Mg,Zr):SrGa12O19 crystals(Dordrecht [u.a.] : Springer Science + Business Media B.V., 2021) Klimm, Detlef; Szczefanowicz, Bartosz; Wolff, Nora; Bickermann, MatthiasBy differential thermal analysis, a concentration field suitable for the growth of Zr, Mg co-doped strontium hexagallate crystals was observed that corresponds well with known experimental results. It was shown that the melting point of doped crystal is ca. 60 K higher than that of undoped crystals. This higher melting points indicate hexagallate phase stabilization by Zr, Mg co-doping and increase the growth window of (Mg,Zr):SrGa12O19, compared to undoped SrGa12O19 that grows from SrO–Ga2O3 melts.
- ItemAlF3-assisted flux growth of mullite whiskers and their application in fabrication of porous mullite-alumina monoliths(Amsterdam : Elsevier, 2021) Abdullayev, Amanmyrat; Klimm, Detlef; Kamutzki, Franz; Gurlo, Aleksander; Bekheet, Maged F.Mullite is a promising material with its competitive thermochemical and mechanical properties. Although mullite could be obtained by several synthesis methods, the flux method emerges with its advantages over other methods. However, obtaining mullite whiskers with a high aspect ratio and length for ceramic reinforcements is still challenging. In this work, mullite whiskers were grown from AlF3-assisted flux. The addition of AlF3 to flux salt not only decreases the formation temperature of mullite to as low as 700 °C and suppresses the formation of corundum side phase, but also increases the length and aspect ratio of the whiskers. The obtained mullite whiskers were used as reinforcement for porous alumina monoliths prepared by the freeze casting route and subsequent sintering at 1500 °C. The fabricated mullite-alumina monoliths show competitive compressive strength of 25.7 MPa while having as high as 70.6% porosity, which makes them a potential candidate for membrane applications.
- ItemDetecting striations via the lateral photovoltage scanning method without screening effect(Dordrecht [u.a.] : Springer Science + Business Media B.V, 2021) Kayser, S.; Farrell, P.; Rotundo, N.The lateral photovoltage scanning method (LPS) detects doping inhomogeneities in semiconductors such as Si, Ge and SixGe1−x in a cheap, fast and nondestructive manner. LPS relies on the bulk photovoltaic effect and thus can detect any physical quantity affecting the band profiles of the sample. LPS finite volume simulation using commercial software suffer from long simulation times and convergence instabilities. We present here an open-source finite volume simulation for a 2D Si sample using the ddfermi simulator. For low injection conditions we show that the LPS voltage is proportional to the doping gradient. For higher injection conditions, we directly show how the LPS voltage and the doping gradient differ and link the physical effect of lower local resolution to the screening effect. Previously, the loss of local resolution was assumed to be only connected to the enlargement of the excess charge carrier distribution.
- ItemEnthalpy relaxation, crystal nucleation and crystal growth of biobased poly(butylene isophthalate)(Basel : MDPI, 2020) Quattrosoldi, Silvia; Androsch, René; Janke, Andreas; Soccio, Michelina; Lotti, NadiaThe crystallization behavior of fully biobased poly(butylene isophthalate) (PBI) has been investigated using calorimetric and microscopic techniques. PBI is an extremely slow crystallizing polymer that leads, after melt-crystallization, to the formation of lamellar crystals and rather large spherulites, due to the low nuclei density. Based upon quantitative analysis of the crystal-nucleation behavior at low temperatures near the glass transition, using Tammann’s two-stage nuclei development method, a nucleation pathway for an acceleration of the crystallization process and for tailoring the semicrystalline morphology is provided. Low-temperature annealing close to the glass transition temperature (Tg) leads to the formation of crystal nuclei, which grow to crystals at higher temperatures, and yield a much finer spherulitic superstructure, as obtained after direct melt-crystallization. Similarly to other slowly crystallizing polymers like poly(ethylene terephthalate) or poly(l-lactic acid), low-temperature crystal-nuclei formation at a timescale of hours/days is still too slow to allow non-spherulitic crystallization. The interplay between glass relaxation and crystal nucleation at temperatures slightly below Tg is discussed.