Article
Chemistry, Physical
Mustafa Ozsipahi, Yigit Akkus, Chinh Thanh Nguyen, Ali Beskok
Summary: The energy-based liquid-vapor interface detection method utilizes molecular dynamics simulations to define the liquid-vapor interface in nanoconfinements, providing smooth and continuous interfaces. It is suitable for studying nanoscale phase change processes and other relevant applications.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Astronomy & Astrophysics
Xiao Hu, Lile Wang, Satoshi Okuzumi, Zhaohuan Zhu
Summary: Researchers conducted large-scale simulations on protoplanetary disks, revealing the crucial role of dust size in the formation of ring structures around snow lines and the impact of grain size on ionization structures and conductivities in the disk. The layout of magnetic fields and grain sizes also significantly affect the wind launching and radial density profiles in PPDs.
ASTROPHYSICAL JOURNAL
(2021)
Article
Multidisciplinary Sciences
Sinil Yang, Il-Ju Moon, Hyo-Jun Bae, Baek-Min Kim, Do-Seong Byun, Hwa-Young Lee
Summary: The role of air-sea interactions in atmospheric frontogenesis during a typhoon passage near the Ieodo Ocean Research Station was examined through uncoupled and coupled simulations. The results showed that the cooling of sea surface temperature played an important role in the formation of atmospheric fronts. This study contributes to a better understanding of atmospheric frontogenesis in coupled atmosphere-ocean modeling systems.
SCIENTIFIC REPORTS
(2022)
Article
Materials Science, Composites
Tim Schmidt, David May, Miro Duhovic, Aaron Widera, Martina Huembert, Peter Mitschang
Summary: An experimental-numerical approach is proposed for evaluating textile permeability, using 3D microscale simulations and statistical volume elements at the mesoscale. A calibration method is defined to improve accuracy, and the predicted permeability for glass fiber woven and non-crimp fabric shows acceptable deviation. Numerically determined permeability is used as input for numerical filling simulations at part level for comparison with experimental input values.
POLYMER COMPOSITES
(2021)
Article
Optics
A. K. M. Rakib, Rummanur Rahad, Md. Omar Faruque, Rakibul Hasan Sagor
Summary: This article introduces a new comb-shaped plasmonic refractive index sensor with a ZrN-Insulator-ZrN configuration. The sensor utilizes Zirconium Nitride (ZrN), a refractory material that offers advantages over traditional metals like silver and gold, due to its compatibility with Complementary Metal Oxide Semiconductor (CMOS) and tunable optical properties. The sensor achieved a maximum sensitivity, figure of merit (FOM), and sensing resolution of 1445.46 nm/RIU, 140.96, and 6.91 x 10-7 RIU-1, respectively. The integration of ZrN provides the sensor with advantages such as higher hardness, thermal stability, corrosion and abrasion resistance, and lower electrical resistivity, which are lacking in traditional plasmonic metals. This suggested model surpasses the typical Metal-Insulator-Metal (MIM) arrangement and has potential for developing efficient and durable nanometric sensing devices.
Article
Chemistry, Physical
Adao Marcos Ferreira Costa, Silvio Quintino de Aguiar Filho, Thifany Justo Santos, Douglas Henrique Pereira
Summary: Computer simulations based on DFT were used to investigate the interaction of heavy metals (Hg2+ and Pb2+) with CM-DEAEC and NC. The results showed that CM-DEAEC had the best interaction with Pb2+ and Hg2+ ions, and NBO results identified the orbitals involved in the adsorption process.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Andrey Milchev, Peicho Petkov
Summary: The structure and scaling properties of inwardly curved polymer brushes tethered to the inner surface of spherical shells were studied using molecular dynamics simulations. The results were compared with theoretical predictions and examined various structural properties, such as density profiles and brush thickness. The findings also revealed a new scaling relationship between the local pressure and grafting density.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Physics, Applied
Zhiwen Liang, Ye Yuan, Pengwei Wang, JunJie Kang, Qi Wang, Guoyi Zhang
Summary: This study comprehensively investigated the ex situ sputtered AlN buffer and GaN epilayer grown by metalorganic chemical vapor deposition. The study revealed that the AlN buffer deposited by sputtering technique could be oxidized in the atmosphere, which significantly affected the characteristics of the GaN epilayer. This finding has important guiding significance for the growth of high-quality III-nitride materials.
JOURNAL OF PHYSICS D-APPLIED PHYSICS
(2023)
Article
Chemistry, Physical
Sever Mican, Roxana-Alina One, Razvan-Claudiu Pop, Coriolan Viorel Tiusan, Romulus Tetean
Summary: The structural, magnetic, and magnetocaloric properties of PrCo3-xCux intermetallic compounds were studied. The experiments showed an anisotropic expansion of the unit cell along the c-axis with increasing Cu concentration, a decrease in Co atomic moments, and an enhancement of magnetocrystalline anisotropy. The magnetic entropy change decreased with increasing Cu concentration.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Physics, Fluids & Plasmas
Sumanta Kundu, Dipanjan Mandal
Summary: The study reveals that in standard random sequential adsorption on regular lattices, the system does not exhibit universal features when defects have spatial long-range correlations. Critical exponents associated with jamming and percolation transitions are found to be nonuniversal for strong spatial correlations, approaching their own universal values as correlation strength decreases. Moreover, a difference in percolation correlation length exponent values is observed for a small but finite density of defects with strong spatial correlations.
Article
Physics, Multidisciplinary
Yukio Kawashima, Erika Lloyd, Marc P. Coons, Yunseong Nam, Shunji Matsuura, Alejandro J. Garza, Sonika Johri, Lee Huntington, Valentin Senicourt, Andrii O. Maksymov, Jason H. V. Nguyen, Jungsang Kim, Nima Alidoust, Arman Zaribafiyan, Takeshi Yamazaki
Summary: Problem decomposition methods can help overcome size limitations of quantum hardware for large-scale electronic structure simulations. Researchers demonstrated experimentally that decomposing a large molecule into smaller fragments can be applicable to currently available quantum computers, showcasing the potential of quantum hardware in material design and drug discovery.
COMMUNICATIONS PHYSICS
(2021)
Article
Physics, Applied
Yiyuan Wang, Sari J. Laihonen, Mikael Unge, Arash A. Mostofi
Summary: Charge injection at metal/polymer interfaces is a critical process. The study shows that introducing polar chemical impurities at the aluminum/PE and aluminum/PP interfaces can significantly change electron and hole injection barriers. The effect of thermal disorder on injection barriers is also observed to be important.
JOURNAL OF APPLIED PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Aditya Kamath, Artur Tamm, Fei Long, Malcolm Griffiths, Mark R. Daymond, Laurent K. Beland
Summary: This study models the structure of intermetallic precipitates in Zr-Nb alloys using density functional theory and ab initio Metropolis Monte Carlo simulations. The results show that hexagonal ternary alloys can be designated as specific Laves phases, and hexagonal precipitates can be designated as specific Laves phases. The simulations are consistent with experimental observations of lattice spacings.
MATERIALS TODAY COMMUNICATIONS
(2022)
Article
Astronomy & Astrophysics
Y. X. Gu, Y. Wang, F. S. Wei, X. S. Feng, X. J. Song, B. Y. Wang, P. B. Zuo, C. W. Jiang, X. J. Xu, Z. L. Zhou
Summary: The interaction between the solar wind and the magnetosphere is a crucial research subject. The dynamic processes at the magnetopause have been extensively analyzed based on various factors. This study proposes a quasi-elastodynamic process to explain the responses of the magnetopause to solar wind dynamic pressure variations. A new three-dimensional time-dependent magnetopause model is constructed and performs better than the widely used time-independent model.
ASTROPHYSICAL JOURNAL
(2023)
Article
Chemistry, Physical
Jingyao Deng, Fanglei Yao, Liming Dai, Wenkang Xue, Hongan Zhao, Jiabao Bi, Chengcheng Fang, Junwu Zhu, Jingwen Sun
Summary: A nucleation processable strategy is proposed to construct hierarchical carbon nitrides (CNs) with unique morphologies (planar, donut-like, flower-like) without harmful additions. Among the prepared CNs, the flower-like CN0.25 exhibits the optimal charge separation and excellent photocatalytic hydrogen evolution performance, which is 27 times higher than that of bulk CN. The experimental results demonstrate that the nucleation processable strategy may provide a new pathway for the design of hierarchically structured CNs with desirable photocatalytic performance.
APPLIED SURFACE SCIENCE
(2023)
Article
Mechanics
Marcin Minkowski, Magdalena A. Zaluska-Kotur
JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT
(2018)
Article
Mechanics
Marcin Minkowski, Magdalena A. Zaluska-Kotur
JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT
(2018)
Article
Chemistry, Multidisciplinary
Jung-Hyun Kang, Filip Krizek, Magdalena Zaluska-Kotur, Peter Krogstrup, Perla Kacman, Haim Beidenkopf, Hadas Shtrikman
Article
Chemistry, Multidisciplinary
Filip Krzyiewski, Magdalena Zaluska-Kotur, Anna Krasteva, Hristina Popova, Vesselin Tonchev
CRYSTAL GROWTH & DESIGN
(2019)
Article
Chemistry, Physical
Henryk Turski, Filip Krzyzewski, Anna Feduniewicz-Zmuda, Pawel Wolny, Marcin Siekacz, Grzegorz Muziol, Caroline Cheze, Krzesimir Nowakowski-Szukudlarek, Huili (Grace) Xing, Debdeep Jena, Magdalena Zaluska-Kotur, Czeslaw Skierbiszewski
APPLIED SURFACE SCIENCE
(2019)
Article
Chemistry, Physical
Giovanni Pireddu, Federico G. Pazzona, Pierfranco Demontis, Magdalena A. Zaluska-Kotur
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2019)
Article
Chemistry, Multidisciplinary
Hristina Popova, Filip Krzyzewski, Magdalena A. Zaluska-Kotur, Vesselin Tonchev
CRYSTAL GROWTH & DESIGN
(2020)
Article
Multidisciplinary Sciences
Mariusz Gajda, Jan Mostowski, Maciej Pylak, Tomasz Sowinski, Magdalena Zaluska-Kotur
Article
Crystallography
Magdalena Zaluska-Kotur, Hristina Popova, Vesselin Tonchev
Summary: Different patterns can be created on the surface of growing crystals, with step bunches and/or step meanders being two of the most studied. The combination of a direct and inverse step barrier can lead to the formation of bunched step structures, followed by the formation of anti-bands. Changing the height of the direct step barrier can result in the growth of nanocolumns, nanowires, nanopyramids, or meanders in the same system.
Article
Chemistry, Multidisciplinary
Man Suk Song, Tom Koren, Magdalena Zaluska-Kotur, Ryszard Buczko, Nurit Avraham, Perla Kacman, Hadas Shtrikman, Haim Beidenkopf
Summary: In this study, a unique structure of tapered nanowires was characterized and found to serve as a platform for one-dimensional topological superconductivity. The tapered nanowires gradually converge into a very thin square tip, potentially offering advantages for the realization and manipulation of Majorana zero modes.
Article
Physics, Multidisciplinary
Filip Gampel, Mariusz Gajda, Magdalena Zaluska-Kotur, Jan Mostowski
Summary: This study focuses on maximizing the N-particle probability distributions of non-interacting particles obeying Fermi statistics. Two different types of particles' confinement are considered, leading to characteristic geometric patterns resulting from the combined effect of confinement and the Pauli exclusion principle. The geometry of these optimal configurations and two different methods of extracting these shapes from single shot pictures of the system are discussed, including a detailed illustration of the post-selection method.
Article
Chemistry, Multidisciplinary
Hadas Shtrikman, Man Suk Song, Magdalena A. . Zaluska-Kotur, Ryszard Buczko, Xi Wang, Beena Kalisky, Perla Kacman, Lothar Houben, Haim Beidenkopf
Summary: This study demonstrates the growth of (EuIn)As shells on InAs and InAs1-xSbx core nanowires, with a unique crystal structure that enhances Zeeman responses and operates at zero applied magnetic field. These structures could serve as an ideal platform for studying one-dimensional states such as intrinsic topological superconductivity.
Article
Materials Science, Multidisciplinary
Olzat Toktarbaiuly, Victor Usov, Cormac O. Coileain, Katarzyna Siewierska, Sergey Krasnikov, Emma Norton, Sergey I. Bozhko, Valery N. Semenov, Alexander N. Chaika, Barry E. Murphy, Olaf Lubben, Filip Krzyzewski, Magdalena A. Zaluska-Kotur, Anna Krasteva, Hristina Popova, Vesselin Tonchev, Igor V. Shvets
Article
Crystallography
Jianzheng Hu, Long Yan, Ning Zhou, Yao Chen, Xiaoni Yang, Lianqiao Yang, Shiping Guo
Summary: The effect and mechanism of carrier gas velocity, V/III ratio, and carrier gas velocity match on the growth rate of AlN were investigated in this study. The results showed that the growth rate of AlN initially increased with hydrogen flow rate, reached saturation, and then decreased monotonically. The turning point value depended on the equipment and process. By increasing the MO VM, the growth rate of AlN could be improved, but the uniformity deteriorated due to turbulence and loss of uniform boundary layer. High quality AlN films were successfully grown on nano-patterned sapphire substrates with improved crystalline quality and atomic smooth surfaces.
JOURNAL OF CRYSTAL GROWTH
(2024)
Article
Crystallography
Tingting Ma, Yang Li, Kangning Sun, Qinglin Cheng, Sen Li
Summary: This study investigates the melting process and nucleation behavior of sodium crystals using molecular dynamics simulation. The results show good agreement between simulated and experimental values for the melting temperature, density, and radial distribution function of sodium. The diffusion coefficient of liquid sodium increases linearly with temperature, and the homogeneous nucleation rate of melting in superheated sodium crystal exponentially increases with temperature. The findings provide theoretical support for applications involving heat and mass transfer in sodium-related systems.
JOURNAL OF CRYSTAL GROWTH
(2024)
Article
Crystallography
Hisato Nishii, Shintarou Iida, Akira Yamasaki, Takumi Ikenoue, Masao Miyake, Toshiya Doi, Tetsuji Hirato
Summary: Epitaxial V2O3 films were fabricated on sapphire substrates using mist chemical vapor deposition (mist CVD) method, eliminating the need for high vacuum conditions. The films can be grown on sapphire substrates even under atmospheric pressure, with the optimal growth temperature at 823 K. The films grown at 823 K exhibit a metal-insulator transition at approximately 155 K. The film on C-plane sapphire exhibits a lower transition temperature compared to those on R- and A-plane sapphire substrates.
JOURNAL OF CRYSTAL GROWTH
(2024)
Article
Crystallography
Jani Jesenovec, Kevin Zawilski, Peter Alison, Stephan J. Meschter, Sambit K. Saha, Andrew J. Sepelak, Peter G. Schunemann
Summary: In this study, NiSb needles were successfully formed in InSb by manipulating the growth rate and adding NiSb. These needle structures in InSb can be used to tune the magnetoresistance of devices. Additionally, undoped InSb crystals demonstrated good infrared transmission at low growth rates.
JOURNAL OF CRYSTAL GROWTH
(2024)
Article
Crystallography
D. Joseph Daniel, P. Karuppasamy, H. J. Kim
Summary: The 2-amino 4-methyl pyridinium oxalate (2A4MPO) compound was synthesized and its crystal structure, functional groups, thermal stability, electrical properties, and third-order nonlinear optical properties were studied. The results demonstrate that the synthesized crystal has good structural integrity, thermal stability, and potential for third-order nonlinear optical applications.
JOURNAL OF CRYSTAL GROWTH
(2024)
Article
Crystallography
C. W. Lan
Summary: The past two decades have witnessed a significant transformation in solar silicon crystal growth, especially in the competition between multi-crystalline silicon (Multi-Si) and mono-crystalline silicon (Mono-Si). The demand for this crucial material has exponentially surged, with silicon solar panels capturing over 95% of the global PV market share. The advancements in crystal growth technology during this period have set historical benchmarks, with the market share shifting from high-performance multi-crystalline silicon (HPM-Si) to CZ silicon.
JOURNAL OF CRYSTAL GROWTH
(2024)
Article
Crystallography
Peiyao Hao, Lili Zheng, Hui Zhang
Summary: A novel design of argon gas tube for removing impurities during silicon ingot growth was developed, and numerical simulations showed that it can effectively extract SiO.
JOURNAL OF CRYSTAL GROWTH
(2024)
Article
Crystallography
Geetika Sahu, Chanchal Chakraborty, Subhadeep Roy, Souri Banerjee
Summary: This article discusses the novel fractal nature of hydrothermally synthesized MoS2 QDs. By adjusting the reaction time, the study found that the average size of QDs increases and then decreases with longer reaction times. STEM images indicate that shorter reaction times lead to sheet formation, while extended reaction times cause sheets to fragment into QDs.
JOURNAL OF CRYSTAL GROWTH
(2024)
Article
Crystallography
Pengjian Lu, Wei Huang, Junjun Wang, Haitao Yang, Shiyue Guo, Bin Li, Ting Wang, Chitengfei Zhang, Rong Tu, Song Zhang
Summary: A systematic study on the tetramethylsilane-hydorgen (TMS-H-2) system for the deposition of pure single-crystal SiC by high-temperature chemical vapor deposition (HTCVD) method is conducted. The study investigates the effect of temperature, pressure, and H-2:TMS ratio on the deposition conditions and provides a theoretical basis and guidance for improving the quality and cost of industrial production of single-crystal SiC.
JOURNAL OF CRYSTAL GROWTH
(2024)
Article
Crystallography
Xinyu Jiang, Liangliang Liu, Yanqing Liu, Yan Wang, Zhaoping Hou
Summary: Investigation on the preparation of anisometric templated textured high entropy or multi-element doped ferroelectric ceramics was conducted using A-site disordered niobate microcrystals. The effects of process parameters on the morphology and chemical composition were studied, and the photocatalytic properties of the microcrystals were evaluated.
JOURNAL OF CRYSTAL GROWTH
(2024)
Article
Crystallography
Mobashsara Tabassum, Md. Ashraful Alam, Sabrina Mostofa, Raton Kumar Bishwas, Debasish Sarkar, Shirin Akter Jahan
Summary: In this study, high crystallinity copper nanoparticles were synthesized by altering the reaction medium at low temperatures. The results show that changing the reaction medium can reduce the surface energy of precursors and promote the formation of highly crystalline copper nanoparticles.
JOURNAL OF CRYSTAL GROWTH
(2024)
Article
Crystallography
Ivan Bodnar, Vitaly V. Khoroshko, Veronika A. Yashchuk, Valery F. Gremenok, Mohsin Kazi, Mayeen U. Khandaker, Tatiana I. Zubar, Daria I. Tishkevich, Alex Trukhanov, Sergei Trukhanov
Summary: This work presents the production of single crystals of Cu2ZnGeSe4, a semiconducting quaternary compound, using a gas chemical method with iodine as a transporter. The phase state, crystal structure, and lattice constants of the synthesized samples were refined and determined. The band gap of Cu2ZnGeSe4 was calculated using transmission spectrum and it was found that the band gap increases by 12% with decreasing temperature in the range of 20-300 K.
JOURNAL OF CRYSTAL GROWTH
(2024)
Article
Crystallography
Timur Malin, Igor Osinnykh, Vladimir Mansurov, Dmitriy Protasov, Sergey Ponomarev, Denis Milakhin, Konstantin Zhuravlev
Summary: The effect of growth temperature on the buffer leakage currents of GaN-on-Si layers was investigated. It was found that higher growth temperature results in lower leakage currents. The defects in GaN layers grown at different temperatures were studied using photoluminescence technique, and a correlation between leakage currents, structural perfection, and donor concentration in GaN-on-Si layers was established. It was also observed that reduced growth temperature leads to the formation of inversion domains.
JOURNAL OF CRYSTAL GROWTH
(2024)
Article
Crystallography
Thi-Hoai-Thu Nguyen, Jyh-Chen Chen
Summary: The effect of heater power control on heat, flow, and oxygen transport for CCz crystal growth was studied. Shorter upper side heater design could improve crystal quality and growth, but with higher power consumption.
JOURNAL OF CRYSTAL GROWTH
(2024)
Article
Crystallography
Peter Rudolph
Summary: This article presents an overview of selected contributions to the development of crystal growth technology by the Laudise Prize awardee 2023. It discusses various aspects such as shaped crystal growth, the correlation between melt structure and crystal quality, control of intrinsic defects and inclusions, prevention of dislocation cell patterns, and melt growth experiments under a travelling magnetic field.
JOURNAL OF CRYSTAL GROWTH
(2024)
