Article
Instruments & Instrumentation
Seyed Mehrdad Zamzamian, Seyed Amirhossein Feghhi, Mohammad Samadfam
Summary: This paper focused on vacancies in cementite due to its crystalline structure, and calculated the formation energies of single, two, three and four vacancies in over 120 different cases using first-principles method. The results showed different values for single vacancies at different positions, while the formation energies for two, three and four vacancies fell within specific ranges. Additionally, the dissociation energies of clusters with 2, 3 and 4 vacancies were also calculated.
NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS
(2021)
Article
Materials Science, Ceramics
Juanli Zhao, Wai-Yim Ching, Mengling Lai, Yun Fan, Jiancheng Li, Yiran Li, Wenxian Li, Bin Liu
Summary: In this study, the stabilities of (1 0 0), (1 1 0), and (1 1 1) surfaces of rare-earth zirconate pyrochlores were investigated. It was found that the (1 1 0) surface has the lowest surface formation energy and exhibits characteristics of oxygen vacancy segregation. These findings are important for understanding the surface structure and oxygen vacancy behavior, and can guide the optimization of surface properties for nanocrystalline rare-earth zirconates.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2023)
Article
Materials Science, Multidisciplinary
Jintao Zhou, Heng Chen, Rulong Zhou, YuWei You, Fei Sun, Dongdong Li
Summary: In this study, first-principles calculations were conducted to investigate the formation and migration behaviors of point defects in TiD2, as well as its phase stability. The results showed that the formation energies of Ti vacancy (VTi) and D vacancy (VD) in TiD2 were 2.34 and 0.73 eV, respectively. The migration barriers of VD within ab plane and bc plane were 0.80 and 0.66 eV, respectively, which were much lower than those of the interstitial D atoms. Therefore, the predominant diffusion mechanism of D atom in TiD2 is vacancy hopping mechanism.
JOURNAL OF NUCLEAR MATERIALS
(2023)
Article
Chemistry, Physical
Wei Wang, Zhenhua Liu, Yanxia Li, Wenxing Wang, Qingzhu Zhang, Qiao Wang
Summary: This study investigates the formation mechanism of environmentally persistent free radicals (EPFRs) on carbonaceous particulate matter. The results reveal that aromatic precursors tend to undergo homolytic fission on the surface of carbonaceous PM to form EPFRs, with surface OH groups and water playing essential roles. This study unveils the formation mechanism of EPFRs on carbonaceous particulate matter and highlights the differences from the mechanism on metal oxide surfaces.
APPLIED SURFACE SCIENCE
(2022)
Article
Energy & Fuels
Chaitanya Gend, Ajay Chaudhari
Summary: In this study, the hydrogen uptake properties of Be doped carbon nanoring structures were investigated using density functional theory. The results showed that the doping of Be enhanced the stability of the carbon nanoring structures and increased their hydrogen adsorption capacity. The position of the doping site affected the number of hydrogen molecules adsorbed and the hydrogen uptake capacity.
JOURNAL OF ENERGY STORAGE
(2022)
Article
Physics, Condensed Matter
Sebastian Echeverri Restrepo
Summary: The effects of molybdenum as a substitutional element in cementite phase in steels were investigated. It was found that the addition of molybdenum can improve the hardness of steel at higher temperatures. The energetic, structural, electronic, and mechanical properties of cementite with molybdenum were characterized and analyzed.
PHYSICA B-CONDENSED MATTER
(2022)
Article
Chemistry, Physical
Ang Cao, Zhenbin Wang, Hao Li, Jens K. Norskov
Summary: The study investigated the catalytic activity of In2O3 (111) and In2O3 (110) in methanol synthesis, finding a relationship between the number of reduced surface In layers and catalytic activity. By adding a ZrO2 support, the activity of In2O3 catalyst in methanol formation can be optimized.
Article
Chemistry, Physical
Phanikumar Pentyala, Vibhuti Singhania, Vinay Kumar Duggineni, Parag A. Deshpande
Summary: This study employed machine learning-assisted DFT calculations to identify a set of descriptors influencing the vacancy formation energy, including metal-vacancy and metal-metal distances, and partial charges on the ions in the system. The results conclusively inferred the partial charge on Pd to be the most important factor influencing the vacancy formation energy in such solid solutions with the partial charge on Zr to play a supportive role.
MOLECULAR CATALYSIS
(2022)
Article
Chemistry, Physical
K. S. S. V. Prasad Reddy, Parag A. Deshpande
Summary: Transition metals supported over CeO2 surfaces have vital applications in catalysis. DFT calculations reveal that Pd-3 and Pd-4 clusters show good stability on CeO2 surfaces, regardless of the presence of vacancy defects. While the binding effect of the clusters is minimally affected by the vacancies, the surface diffusion barriers are significantly altered. Pristine CeO2(110) and sub-surface vacancy defected CeO2(111) surfaces are identified as excellent materials for the localized binding of Pd3 and Pd4 clusters.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Physical
Peng Zhang, Haobin Tan, Zhongkai Wang, Lai Lyu, Chun Hu
Summary: Establishing structure-activity relationship is crucial for designing catalysts with low energy consumption and high efficiency in advanced oxidation processes. This study investigates the atomic mechanism of hydrogen peroxide dissociation and formation on different zinc chalcogenides. The catalytic activity of hydrogen peroxide on zinc chalcogenides is determined by the surface micro-engineering construction including surface orientation and heteroatomic doping. These findings not only provide a better understanding of the mechanism of hydrogen peroxide on zinc chalcogenides, but also offer guidance for the development of new catalytic oxidation systems.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Physical
Xiang Xu, Yang You, Xingyu Liu, Dafu Wei, Yong Guan, Anna Zheng
Summary: The study found that 0.1-0.5 wt% of multi-wall carbon nanotubes can prevent the auto-oxidation degradation of fluorosilicone rubber by scavenging alkyl radicals, showing antioxidant effect. Density functional theory calculations revealed that carbon nanotubes are an open-shell system capable of reacting with highly reactive radicals.
Article
Materials Science, Multidisciplinary
Ali Mohammad Amani, Peyman Danaie, Ahmad Vaez, Razieh Gholizadeh, Tahereh Firuzyar, Fatemehsadat Dehghani, Sareh Mosleh-Shirazi
Summary: Superparamagnetic zinc ferrite nanoparticles with an average diameter of 20-30 nm were successfully biosynthesized in this study. The nanoparticles exhibited superparamagnetic properties and showed potential applications in biomedical fields. The experimental results were consistent with the theoretical calculations.
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
(2022)
Article
Chemistry, Physical
Min Zhao, Yajun Yang, Zhenxing Zha, Shihai Cui, Yafei Li, Jing Yang
Summary: A carbon microsphere/BiOCl heterojunction with oxygen vacancy was synthesized by the hydrothermal method, and its structure, morphology, and physicochemical properties were investigated. The composite exhibited twice the photocatalytic activity for tetracycline degradation compared to pure BiOCl. The degradation products and pathways of tetracycline were analyzed using fluorescence spectroscopy and Fukui indices, and the possible photocatalytic mechanism was explored.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Chemistry, Physical
Leonid Svyatkin, Daria Terenteva, Roman Laptev
Summary: A first-principles study using the optimised Vanderbilt pseudopotential method was conducted to investigate the atomic structure and electron density distribution at the Zr/Nb interface in the presence of helium impurities and helium-vacancy complexes. The preferred positions of helium atoms and vacancies were determined, and it was found that helium atoms tend to accumulate in the first two atomic layers of Zr at the interface, forming helium-vacancy complexes. This leads to an increase in the size of reduced electron density areas induced by vacancies in the first Zr layers at the interface. The formation of helium-vacancy complexes also affects the electron density distribution in the third Zr and Nb layers, as well as in the Zr and Nb bulk.
Article
Engineering, Environmental
Shuhui Zhang, Liwei Wang, Yan Zhang, Fan Cao, Qie Sun, Xiaohan Ren, Ronald Wennersten
Summary: The study explores the influence mechanism of hydroxyl groups on the adsorption of SO2 by activated carbon through experiments and simulations. The results show that hydroxyl functional groups promote the physical adsorption of SO2 on activated carbon by increasing its polarity. The hydroxyl groups also enhance the physisorption of SO2 and H2O through dipole-dipole interactions and hydrogen bonding. The coexistence of SO2, H2O, and O2 on activated carbon promotes their mutual physisorption through non-covalent interactions.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2022)
Article
Multidisciplinary Sciences
M. Anikeeva, M. Albrech, F. Mahler, J. W. Tomm, L. Lymperakis, C. Cheze, R. Calarco, J. Neugebauer, T. Schulz
SCIENTIFIC REPORTS
(2019)
Article
Crystallography
Martin Friak, Vilma Bursikova, Nadezda Pizurova, Jana Pavlu, Yvonna Jiraskova, Vojtech Homola, Ivana Mihalikova, Anton Slavik, David Holec, Monika Vsianska, Nikola Koutna, Jan Fikar, Dusan Janickovic, Mojmir Sob, Jorg Neugebauer
Article
Chemistry, Physical
Blazej Grabowski, Yuji Ikeda, Prashanth Srinivasan, Fritz Kormann, Christoph Freysoldt, Andrew Ian Duff, Alexander Shapeev, Joerg Neugebauer
NPJ COMPUTATIONAL MATERIALS
(2019)
Article
Chemistry, Physical
Ziyuan Rao, Dirk Ponge, Fritz Koermann, Yuji Ikeda, Oldrich Schneeweiss, Martin Friak, Joerg Neugebauer, Dierk Raabe, Zhiming Li
Article
Thermodynamics
Halil Ibrahim Soezen, Tilmann Hickel, Joerg Neugebauer
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY
(2020)
Article
Materials Science, Multidisciplinary
Xiaoxiang Wu, Zhiming Li, Ziyuan Rao, Yuji Ikeda, Biswanath Dutta, Fritz Koermann, Joerg Neugebauer, Dierk Raabe
PHYSICAL REVIEW MATERIALS
(2020)
Article
Materials Science, Multidisciplinary
Shoji Ishibashi, Yuji Ikeda, Fritz Koermann, Blazej Grabowski, Joerg Neugebauer
PHYSICAL REVIEW MATERIALS
(2020)
Article
Chemistry, Physical
Xie Zhang, Hongcai Wang, Tilmann Hickel, Jutta Rogal, Yujiao Li, Joerg Neugebauer
Article
Physics, Multidisciplinary
Huan Zhao, Liam Huber, Wenjun Lu, Nicolas J. Peter, Dayong An, Frederic De Geuser, Gerhard Dehm, Dirk Ponge, Joerg Neugebauer, Baptiste Gault, Dierk Raabe
PHYSICAL REVIEW LETTERS
(2020)
Article
Physics, Multidisciplinary
Michael Ashton, Arpit Mishra, Joerg Neugebauer, Christoph Freysoldt
PHYSICAL REVIEW LETTERS
(2020)
Article
Materials Science, Multidisciplinary
Masud Alam, Liverios Lymperakis, Joerg Neugebauer
PHYSICAL REVIEW MATERIALS
(2020)
Article
Materials Science, Multidisciplinary
Christoph Freysoldt, Arpit Mishra, Michael Ashton, Joerg Neugebauer
Article
Materials Science, Multidisciplinary
Li-Fang Zhu, Fritz Koermann, Andrei Ruban, Joerg Neugebauer, Blazej Grabowski
Article
Materials Science, Multidisciplinary
Biswanath Dutta, Fritz Koermann, Subhradip Ghosh, Biplab Sanyal, Joerg Neugebauer, Tilmann Hickel
Article
Materials Science, Multidisciplinary
D. Korbmacher, A. Glensk, A. Duff, M. W. Finnis, B. Grabowski, J. Neugebauer
Article
Materials Science, Multidisciplinary
Y. Liu, K. Zweiacker, C. Liu, J. T. McKeown, J. M. K. Wiezorek
Summary: The evolution of rapid solidification microstructure and solidification interface velocity of hypereutectic Al-20at.%Cu alloy after laser melting has been studied experimentally. It was found that the formation of microstructure was dominated by eutectic, alpha-cell, and banded morphology grains, and the growth modes changed with increasing interface velocity.
Article
Materials Science, Multidisciplinary
Bharat Gwalani, Julian Escobar, Miao Song, Jonova Thomas, Joshua Silverstein, Andrew Chihpin Chuang, Dileep Singh, Michael P. Brady, Yukinori Yamamoto, Thomas R. Watkins, Arun Devaraj
Summary: Castable alumina forming austenitic alloys exhibit superior creep life and oxidation resistance at high temperatures. This study reveals the mechanism behind the enhanced creep performance of these alloys by suppressing primary carbide formation and offers a promising alloy design strategy for high-temperature applications.
Article
Materials Science, Multidisciplinary
Jian Song, Qi Zhang, Songsong Yao, Kunming Yang, Houyu Ma, Jiamiao Ni, Boan Zhong, Yue Liu, Jian Wang, Tongxiang Fan
Summary: Recent studies have shown that achieving an atomically flat surface for metals can greatly improve their oxidation resistance and enhance their electronic-optical applications. Researchers have explored the use of graphene as a covering layer to achieve atomically flat surfaces. They found that high-temperature deposited graphene on copper surfaces formed mono-atomic steps, while annealed copper and transferred graphene on copper interfaces formed multi-atomic steps.
Article
Materials Science, Multidisciplinary
Jennifer A. Glerum, Jon-Erik Mogonye, David C. Dunand
Summary: Elemental powders of Al, Ti, Sc, and Zr are blended and processed via laser powder-bed fusion to create binary and ternary alloys. The microstructural analysis and mechanical testing show that the addition of Ti results in the formation of primary precipitates, while the addition of Sc and Zr leads to the formation of fine grain bands. The Al-0.25Ti-0.25Zr alloy exhibits comparable strain rates to Al-0.5Zr at low stresses, but significantly higher strain rates at higher stresses during compressive creep testing. Finite element modeling suggests that the connectivity of coarse and fine grain regions is a critical factor affecting the creep resistance of the alloys.
Article
Materials Science, Multidisciplinary
P. Jannotti, B. C. Hornbuckle, J. T. Lloyd, N. Lorenzo, M. Aniska, T. L. Luckenbaugh, A. J. Roberts, A. Giri, K. A. Darling
Summary: This work characterizes the thermo-mechanical behavior of bulk nanocrystalline Cu-Ta alloys under extreme conditions. The experiments reveal that the alloys exhibit unique mechanical properties, behaving differently from conventional nanocrystalline Cu. They do not undergo grain coarsening during extrusion and exhibit behavior similar to coarse-grained Cu.
Article
Materials Science, Multidisciplinary
Yiqing Wei, Jingwei Li, Daliang Zhang, Bin Zhang, Zizhen Zhou, Guang Han, Guoyu Wang, Carmelo Prestipino, Pierric Lemoine, Emmanuel Guilmeau, Xu Lu, Xiaoyuan Zhou
Summary: This study proposes a new strategy to modify microstructure by phase regulation, which can simultaneously enhance carrier mobility and reduce lattice thermal conductivity. The addition of Cu in layered SnSe2 induces a phase transition that leads to increased grain size and reduced stacking fault density, resulting in improved carrier mobility and lower lattice thermal conductivity.
Article
Materials Science, Multidisciplinary
Jia Chen, Zhengyu Zhang, Eitan Hershkovitz, Jonathan Poplawsky, Raja Shekar Bhupal Dandu, Chang-Yu Hung, Wenbo Wang, Yi Yao, Lin Li, Hongliang Xin, Honggyu Kim, Wenjun Cai
Summary: In this study, the structural origin of the pH-dependent repassivation mechanisms in multi-principal element alloys (MPEA) was investigated using surface characterization and computational simulations. It was found that selective oxidation in acidic to neutral solutions leads to enhanced nickel enrichment on the surface, resulting in reduced repassivation capability and corrosion resistance.
Article
Materials Science, Multidisciplinary
X. Y. Xu, C. P. Huang, H. Y. Wang, Y. Z. Li, M. X. Huang
Summary: The limited slip systems of magnesium (Mg) and its alloys hinder their wide applications. By conducting tensile straining experiments, researchers discovered a rate-dependent transition in the dislocation mechanisms of Mg alloys. At high strain rates, glissile dislocations dominate, while easy-glide dislocations dominate at low strain rates. Abundant glissile dislocations do not necessarily improve ductility.
Article
Materials Science, Multidisciplinary
M. S. Szczerba, M. J. Szczerba
Summary: Inverse temperature dependences of the detwinning stress were observed in face-centered cubic deformation twins in Cu-8at.%Al alloy. The detwinning stress increased with temperature when the pi detwinning mode was involved, but decreased when the pi/3 mode was involved. The dual effect of temperature on the detwinning stress was due to the reduction of internal stresses pre-existing within the deformation twins. The complete reduction of internal stresses at about 530 degrees C led to the equivalence of the critical stresses of different detwinning modes and a decrease in the yield stress anisotropy of the twin/matrix structure.
Article
Materials Science, Multidisciplinary
Taowen Dong, Tingting Qin, Wei Zhang, Yaowen Zhang, Zhuoran Feng, Yuxiang Gao, Zhongyu Pan, Zixiang Xia, Yan Wang, Chunming Yang, Peng Wang, Weitao Zheng
Summary: The interaction between the electrode and the electric double layer (EDL) significantly influences the energy storage mechanism. By studying the popular alpha-Fe2O3 electrode and the EDL interaction, we find that the energy storage mechanism of the electrode can be controlled by modulating the EDL.
Article
Materials Science, Multidisciplinary
Matthew R. Barnett, Jun Wang, Sitarama R. Kada, Alban de Vaucorbeil, Andrew Stevenson, Marc Fivel, Peter A. Lynch
Summary: The elastic-plastic transition in magnesium alloy Mg-4.5Zn exhibits bursts of deformation, which are characterized by sudden changes in grain orientation. These bursts occur in a coordinated manner among nearby grains, with the highest burst rate observed at the onset of full plasticity. The most significant burst events are associated with twinning, supported by the observation of twinned structures using electron microscopy. The bursts are often preceded and followed by a stasis in peak movement, indicating a certain "birth size" for twins upon formation and subsequent growth at a later stage.
Article
Materials Science, Multidisciplinary
Vaidehi Menon, Sambit Das, Vikram Gavini, Liang Qi
Summary: Understanding solute segregation thermodynamics is crucial for investigating grain boundary properties. The spectral approach and thermodynamic integration methods can be used to predict solute segregation behavior at grain boundaries and compare with experimental observations, thus aiding in alloy design and performance control.
Article
Materials Science, Multidisciplinary
Feiyu Qin, Lei Hu, Yingcai Zhu, Yuki Sakai, Shogo Kawaguchi, Akihiko Machida, Tetsu Watanuki, Yue-Wen Fang, Jun Sun, Xiangdong Ding, Masaki Azuma
Summary: This study reports on the negative and zero thermal expansion properties of Cd2Re2O7 and Cd1.95Ni0.05Re2O7 materials, along with their ultra-low thermal conductivity. Through investigations of their structures and phonon calculations, the synergistic effect of local structure distortion and soft phonons is revealed as the key to achieving these distinctive properties.
Article
Materials Science, Multidisciplinary
Thomas Beerli, Christian C. Roth, Dirk Mohr
Summary: A novel testing system for miniature specimens is designed to characterize the plastic response of materials for which conventional full-size specimens cannot be extracted. The system has an automated operation process, which reduces the damage to specimens caused by manual handling and improves the stability of the test results. The experiments show that the miniature specimens extracted from stainless steel and aluminum have high reproducibility, and the results are consistent with those of conventional-sized specimens. A correction procedure is provided to consider the influence of surface roughness and heat-affected zone caused by wire EDM.
Article
Materials Science, Multidisciplinary
Rani Mary Joy, Paulius Pobedinskas, Nina Baule, Shengyuan Bai, Daen Jannis, Nicolas Gauquelin, Marie-Amandine Pinault-Thaury, Francois Jomard, Kamatchi Jothiramalingam Sankaran, Rozita Rouzbahani, Fernando Lloret, Derese Desta, Jan D'Haen, Johan Verbeeck, Michael Frank Becker, Ken Haenen
Summary: This study investigates the influence of film microstructure and composition on the Young's modulus and residual stress in nanocrystalline diamond thin films. The results provide insights into the mechanical properties and intrinsic stress sources of these films, and demonstrate the potential for producing high-quality nanocrystalline diamond films under certain conditions.