Article
Materials Science, Multidisciplinary
Yongbao Cui, Tianxiang Yan, Zhaohui Wang, Haochen Sun, Xiuyun Lei, Shiguang Yan, Liang Fang, Laijun Liu
Summary: In this study, (1-x)K0.5Na0.5NbO3-xLa(Zn0.5Zr0.5)O-3 [(1-x)KNN-xLZZ, x=0.005, 0.010, 0.015, 0.020] ceramics were synthesized for high-temperature ceramic capacitor applications. The influence of LZZ content on phase structure, microstructure morphology, dielectric behavior, and conductivity behavior was investigated. The ceramic with x=0.015 exhibited excellent performance with ultrahigh and stable permittivity and low dielectric loss in a wide temperature range.
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
(2022)
Article
Materials Science, Ceramics
R. Thapa, C. Ugwumadu, K. Nepal, D. A. Drabold, M. T. M. Shatnawi
Summary: The structural, vibrational, and electronic properties of glassy GeSe4 and GeSe3 were investigated using a method that combines the Reverse Monte Carlo algorithm, density functional theory, and experimental data. The models generated using the force enhanced atomic refinement technique showed excellent agreement with X-ray and neutron diffraction data and accurately captured important structural features of the system. These findings suggest that the new approach is superior to the melt-quench model in describing the properties of glassy GeSe4 and GeSe3.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2023)
Article
Materials Science, Multidisciplinary
Aurash Karimi, Michael Auinger
Summary: This study systematically investigates the diffusion of nitrogen in Ferrite and Austenite using a robust multiscale model combining Density Functional Theory and Kinetic Monte Carlo. Quantitative predictions are made for nitrogen diffusion in vacancy-rich iron crystals, providing valuable insights for nitriding manufacturers. The enhanced diffusion models may play a crucial role in improving existing processes and avoiding common manufacturing problems.
Article
Materials Science, Ceramics
Prashant Thapliyal, Alok S. Kandari, Vijendra Lingwal, N. S. Panwar, G. Mohan Rao
Summary: The study investigated the characteristics of (Ta2O5)1-x- (TiO2)x (TTOx) thin films prepared with different compositions and annealing temperatures, revealing that the film with x = 0.06 and annealed at 700°C exhibited the highest dielectric constant and lower leakage current density, making it suitable for high-density silicon memory devices.
CERAMICS INTERNATIONAL
(2021)
Article
Materials Science, Ceramics
Suleyman Bolat, Murat Durandurdu
Summary: A structural model of amorphous boron phosphide (BP) was generated by quenching the melt via ab initio molecular dynamics calculations and compared with the crystal structure, showing significantly different short-range order between the two phases. The amorphous network of BP presents strong chemical disorder and structural defects, with overcoordinated B atoms forming pentagonal-pyramid-like motifs in the amorphous network. Despite both phases being semiconductors, the amorphous configuration has a smaller energy band gap compared to the crystal phase.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2021)
Article
Materials Science, Ceramics
Zichen He, Minghe Cao, Eugene Furman, Michael T. Lanagan, Hua Hao, Zhonghua Yao, Zhiyong Yu, Hanxing Liu
Summary: The dielectric properties of SrTiO3 ceramics prepared by plasma-activated sintering were investigated. The material exhibited high permittivity and low dielectric loss, with one mode being sensitive to humidity and the other mode showing abnormal slowing down of relaxation rate with increasing temperature.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2022)
Article
Physics, Applied
Kenta Chokawa, Kenji Shiraishi, Atsushi Oshiyama
Summary: First-principles molecular dynamics simulations revealed that dangling bonds are completely absent at the interfaces of amorphous mixed oxide and GaN polar surfaces. This indicates the superiority of the mixed oxide films for use as gate oxides in GaN-metal-oxide-semiconductor field effect transistors.
APPLIED PHYSICS LETTERS
(2021)
Article
Materials Science, Ceramics
Aysegul Ozlem Cetin Karacaoglan, Murat Durandurdu
Summary: Amorphous boron oxide configurations are studied using an ab initio molecular dynamics technique. The microstructure and mechanical properties are revealed in detail. The B-coordination increases with increasing B content, while the O-coordination remains almost unchanged. Complete B12 molecules are observed after 80% B concentrations. The mechanical properties substantially increase with increasing B content, and a ductile-to-brittle transition is speculated at around 70-75% B contents.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2023)
Article
Nanoscience & Nanotechnology
Paras Kalra, Dibyajyoti Ghosh, Pravin P. Ingole
Summary: A strategy for enhanced electrochemical CO2 reduction reaction (ECO2RR) with a faradaic efficiency of 85% for CO production is reported. The energy barrier for product desorption was lowered by tailored electronic environment of oxygen vacancies (O-vac) in Cr-doped SrTiO3. The generation of more O-vac and modification of local electronic environment by Cr3+ doping promotes the spontaneous dissociation of COOH# intermediates over O-vac and reduces the energy demand for CO release.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Crystallography
Martin Friak, Jana Pavlu, Mojmir Sob
Summary: In this study, the effects of vacancies on the thermodynamic, structural, and magnetic properties of two different polymorphs of Fe2CoAl alloys were investigated. The results showed that Fe and Co vacancies tend to decrease the total magnetic moment of the alloy, while Al vacancies lead to an increase in the total magnetic moment.
Article
Chemistry, Physical
Hyun-Gu Nam, Tae-Hwan Huh, Myungjae Kim, Jiwoong Kim, Young-Je Kwark
Summary: Magnetoceramics composed of pure alpha-Fe crystals grown in an amorphous silicon carbonitride matrix were prepared using specific precursors. The microstructure of the magnetoceramics can be controlled by the precursor composition, resulting in improved magnetic properties.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Nanoscience & Nanotechnology
Samuel W. McAlpine, Julie Logan, Michael P. Short
Summary: Researchers studied two equimolar refractory high entropy alloys and determined the vacancy exchange potential in both of them through calculations. The results suggest that this can serve as a rapid predictor of stability.
SCRIPTA MATERIALIA
(2021)
Article
Chemistry, Physical
Lukas Cvitkovich, Dominic Waldhoer, Al-Moatassem El-Sayed, Markus Jech, Christoph Wilhelmer, Tibor Grasser
Summary: This paper presents a theoretical assessment of the thermal oxidation process of the Si(100) surface in the ultra-thin layer regime below 2 nm using a first-principles approach. The study reveals the amorphization of the oxide surface layer as a direct consequence of lattice vibrations and provides insights into the complex interplay between different oxidation mechanisms. The method used in this study can also be extended to other material systems for the generation of realistic interface structures.
APPLIED SURFACE SCIENCE
(2023)
Article
Materials Science, Ceramics
Xinxin Li, He Yang, Jin Wang, Jingyu Qin, Shaopeng Pan, Hui Chen, Xiaolin Zhao, Shuai Guo, Yulai Song, Dan Liu
Summary: In this study, the chemical environments around Cu in the Fe-Si-B-Cu-Nb alloy were investigated using ab initio molecular dynamics simulation. It was found that Cu forms strong bonds with Si, while there is almost no bonding between Cu-Cu and Cu-Nb. The results also showed that Cu atoms tend to attract Si atoms and repulse B atoms. Based on the local structure information, it was suggested that pure Cu clusters do not exist in this alloy at 300K. The statistical analysis revealed that cluster connections by one-atom-shared are favored in this quinary amorphous alloy, accounting for 23%. The increase in magnetic moment was attributed to the increased average atomic distance caused by the addition of Cu and Nb. The calculated value of Bs at 300K was 1.28T, which is close to the experimental value.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2022)
Article
Chemistry, Multidisciplinary
Jakkree Boonlakhorn, Jutapol Jumpatam, Punpatsorn Suksangrat, Prasit Thongbai, Pornjuk Srepusharawoot
Summary: The dielectric response of a novel giant dielectric ceramic, Na1/3Ca1/3La1/3Cu3Ti4O12, with good dielectric and electrical properties was investigated. This perovskite-like ceramic was synthesized using a sol-gel method and exhibited large dielectric permittivities and low dielectric loss tangent values. Na+ substituted the Cu2+ sites, while La3+ likely occupied Ca2+ sites. The presence of an oxygen vacancy in the lattice resulted in generation of Cu+ and Ti3+, which caused the giant dielectric behavior of these materials through the IBLC phenomenon and small polaron hopping.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2023)
Article
Nanoscience & Nanotechnology
Antonio Di Bartolomeo, Filippo Giubileo, Francesco Romeo, Paolo Sabatino, Giovanni Carapella, Laura Iemmo, Thomas Schroeder, Grzegorz Lupina
Article
Nanoscience & Nanotechnology
Gang Niu, Giovanni Capellini, Fariba Hatami, Antonio Di Bartolomeo, Tore Niermann, Emad Hameed Hussein, Markus Andreas Schubert, Hans-Michael Krause, Peter Zaumseil, Oliver Skibitzki, Grzegorz Lupina, William Ted Masselink, Michael Lehmann, Ya-Hong Xie, Thomas Schroeder
ACS APPLIED MATERIALS & INTERFACES
(2016)
Article
Nanoscience & Nanotechnology
M. Lukosius, J. Dabrowski, J. Kitzmann, O. Fursenko, F. Akhtar, M. Lisker, G. Lippert, S. Schulze, Y. Yamamoto, M. A. Schubert, H. M. Krause, A. Wolff, A. Mai, T. Schroeder, G. Lupina
ACS APPLIED MATERIALS & INTERFACES
(2016)
Article
Nanoscience & Nanotechnology
Gang Niu, Giovanni Capellini, Grzegorz Lupina, Tore Niermann, Marco Salvalaglio, Anna Marzegalli, Markus Andreas Schubert, Peter Zaumseil, Hans-Michael Krause, Oliver Skibitzki, Michael Lehmann, Francesco Montalenti, Ya-Hong Xie, Thomas Schroeder
ACS APPLIED MATERIALS & INTERFACES
(2016)
Article
Physics, Applied
G. Lupina, C. Strobel, J. Dabrowski, G. Lippert, J. Kitzmann, H. M. Krause, Ch. Wenger, M. Lukosius, A. Wolff, M. Albert, J. W. Bartha
APPLIED PHYSICS LETTERS
(2016)
Article
Nanoscience & Nanotechnology
Antonio Di Bartolomeo, Maurizio Passacantando, Gang Niu, Viktoria Schlykow, Grzegorz Lupina, Filippo Giubileo, Thomas Schroeder
Article
Multidisciplinary Sciences
Iwona Pasternak, Marek Wesolowski, Iwona Jozwik, Mindaugas Lukosius, Grzegorz Lupina, Pawel Dabrowski, Jacek M. Baranowski, Wlodek Strupinski
SCIENTIFIC REPORTS
(2016)
Article
Materials Science, Multidisciplinary
Antonio Di Bartolomeo, Filippo Giubileo, Giuseppe Luongo, Laura Iemmo, Nadia Martucciello, Gang Niu, Mirko Fraschke, Oliver Skibitzki, Thomas Schroeder, Grzegorz Lupina
Article
Physics, Applied
C. Strobel, C. A. Chavarin, J. Kitzmann, G. Lupina, Ch. Wenger, M. Albert, J. W. Bartha
JOURNAL OF APPLIED PHYSICS
(2017)
Article
Multidisciplinary Sciences
J. Dabrowski, G. Lippert, J. Avila, J. Baringhaus, I. Colambo, Yu S. Dedkov, F. Herziger, G. Lupina, J. Maultzsch, T. Schaffus, T. Schroeder, M. Kot, C. Tegenkamp, D. Vignaud, M. -C. Asensio
SCIENTIFIC REPORTS
(2016)
Article
Multidisciplinary Sciences
Julia Kitzmann, Alexander Goeritz, Mirko Fraschke, Mindaugas Lukosius, Christian Wenger, Andre Wolff, Grzegorz Lupina
SCIENTIFIC REPORTS
(2016)
Proceedings Paper
Electrochemistry
A. Mai, M. Lisker, M. Lukosius, G. Lupina
2017 INTERNATIONAL CONFERENCE ON SEMICONDUCTOR TECHNOLOGY FOR ULTRA LARGE SCALE INTEGRATED CIRCUITS AND THIN FILM TRANSISTORS (ULSIC VS. TFT 6)
(2017)
Proceedings Paper
Instruments & Instrumentation
O. Fursenko, M. Lukosius, G. Lupina, J. Bauer, C. Villringer, A. Mai
MODELING ASPECTS IN OPTICAL METROLOGY VI
(2017)
Article
Materials Science, Multidisciplinary
Antonio Di Bartolomeo, Giuseppe Luongo, Filippo Giubileo, Nicola Funicello, Gang Niu, Thomas Schroeder, Marco Lisker, Grzegorz Lupina
Article
Engineering, Electrical & Electronic
Christian Wenger, Julia Kitzmann, Andre Wolff, Mirko Fraschke, Christian Walczyk, Gregorz Lupina, Wolfgang Mehr, Marcel Junige, Matthias Albert, Johann W. Bartha
JOURNAL OF VACUUM SCIENCE & TECHNOLOGY B
(2015)