Article
Chemistry, Multidisciplinary
Yuxing Zhou, William Kirkpatrick, Volker L. Deringer
Summary: This study utilizes machine-learning based interatomic potential for phosphorus in large-scale molecular dynamics simulations to provide new insights into the atomic structure of amorphous phosphorus (a-P) and its changes under pressure. The obtained structural model reveals abundant five-membered rings and complex atomic clusters, demonstrating hysteresis in medium-range order recovery during compression and decompression. The analysis suggests that moderate pressure maintains connectivity of clusters, while higher pressure breaks this connectivity.
ADVANCED MATERIALS
(2022)
Review
Materials Science, Multidisciplinary
Shun Duan, Ruonan Wu, Yan-Hua Xiong, Hui-Min Ren, Chengyue Lei, Yu-Qing Zhao, Xin-Yang Zhang, Fu-Jian Xu
Summary: The development of antimicrobial materials has evolved from ancient silver containers to modern synthesized chemicals, constantly improving and enhancing efficacy. With advances in materials science and engineering, multifunctional antimicrobial materials now have the ability to effectively combat infections and enhance the efficacy of medical devices.
PROGRESS IN MATERIALS SCIENCE
(2022)
Article
Multidisciplinary Sciences
Joanna Wiacek, Jozef Horabik, Marek Molenda, Piotr Parafiniuk, Mateusz Stasiak
Summary: The study investigated the effect of converging orifice geometry on the discharge rate of monosized spherical particles in a model silo through experimental and numerical methods. Different upper diameters and a constant lower diameter were used for interchangeable inserts in the cylindrical container. Plastic PLA beads and agricultural granular materials were tested. Discrete element method simulations were conducted under various experimental conditions. The results showed that the discharge rate initially increased with the half cone angle of the converging orifice and then reversed, with the majority of cases showing higher discharge rates compared to the hopper.
SCIENTIFIC REPORTS
(2023)
Article
Chemistry, Multidisciplinary
Yu-Tian Zhang, Yun-Peng Wang, Xianli Zhang, Yu-Yang Zhang, Shixuan Du, Sokrates T. Pantelides
Summary: This paper addresses the question of the structure of single-atom-thick amorphous monolayers, and finds that the structure of elemental amorphous graphene and binary monolayer amorphous BN is different from previously debated options. The implications for other nonelemental 2D and bulk amorphous materials are also discussed.
Article
Chemistry, Multidisciplinary
Krzysztof Chwastek, Mariusz Najgebauer, Pawel Jablonski, Tomasz Szczegielniak, Dariusz Kusiak, Branko Koprivica, Marko Rosic, Srdan Divac
Summary: A description of magnetic hysteresis is crucial for predicting losses in soft magnetic materials. This study utilizes a viscosity-type equation to model dynamic hysteresis loops in amorphous ring cores under symmetric excitation. The results demonstrate the significant role of viscosity-type effects, primarily caused by eddy currents, in energy dissipation at higher excitation frequencies. This modeling approach is valuable for magnetic circuit designers.
APPLIED SCIENCES-BASEL
(2023)
Article
Nanoscience & Nanotechnology
Feng Qin, Feihu Chen, Junhua Hou, Wenjun Lu, Shaohua Chen, Jianjun Li
Summary: Plastic instability in strong multilayered composites is completely suppressed by architecting nanoscale BCC Nb crystalline-amorphous CuNb interfaces.
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
(2024)
Review
Materials Science, Multidisciplinary
Brian R. Lawn, David B. Marshall
Summary: This review examines the features of crack behavior in brittle solids and explores methods of enhancing strength and toughness in these materials. It also provides case studies in various technological areas where fracture properties are crucial.
ANNUAL REVIEW OF MATERIALS RESEARCH
(2022)
Article
Materials Science, Ceramics
Tianzi Wang, Yuan Cheng, Yong Liu, Nan Qu, Zhonghong Lai, Xinghong Zhang, Jingchuan Zhu
Summary: Achieving high strength and plasticity in three-dimensional carbon materials through microstructure manipulation has drawn attention from researchers. This study focuses on the influence of sp2 content at the micro and molecular level on mechanical properties using molecular dynamics simulation. The effect of interfaces is also investigated using multi-nanocapsule pillars assembled with equiaxed amorphous models. The results show that the rotation and folding of fragments are the main deformation mechanisms in amorphous carbon materials, while the existence of interfaces contributes to the rotation of nanocapsules and migration of interfaces in the material.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2023)
Article
Chemistry, Physical
Binh Hoang, Victoria Castagna Ferrari, Haotian Wang, David M. Stewart, Roya Damircheli, Chuan-Fu Lin
Summary: FeF3 is a promising conversion cathode material that can achieve high specific capacity and stable electrochemical performance. Thin-film FeF3 conversion cathodes were developed using the sputtering deposition technique, and their chemistry, stoichiometry, and performance were characterized. The high-density, crystalline FeF3 showed higher lithiation potential compared to the low-density, amorphous FeF3.
ACS APPLIED ENERGY MATERIALS
(2023)
Review
Materials Science, Multidisciplinary
Jiawei Zhang, Yu Li, Zhen Chen, Qian Liu, Qingguo Chen, Minghua Chen
Summary: Electrochemical batteries and supercapacitors are considered as ideal rechargeable technologies for next-generation energy storage systems. The key to further commercialize electrochemical energy storage devices lies in designing and investigating electrode materials with high energy density and cycling stability. Amorphous materials have recently attracted much attention due to their defects and structural flexibility, providing a new avenue for electrochemical energy storage. In this perspective, we summarize recent research on amorphous materials for electrochemical energy storage, covering their advantages, synthesis strategies, application, modification, as well as the challenges and future prospects for development.
ENERGY & ENVIRONMENTAL MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Rifan Hardian, Gyorgy Szekely
Summary: This study investigates the structural and morphological evolutions of fullerenols under temperature changes using in situ spectroscopic techniques. The results reveal that fullerenols undergo four-step structural transformations, leading to the formation of crystalline products with microporosity and CO2 sorption capability.
Article
Physics, Fluids & Plasmas
Bhanu Prasad Bhowmik, Michael Moshe, Itamar Procaccia
Summary: Recent progress in studying the physics of amorphous solids has shown that mechanical strains can be strongly screened by quadrupolar plastic events. This study provides direct measurements of the dipole field and demonstrates detailed agreement with the proposed theory. Measurements of the dipole fields can pinpoint the theory parameters that determine the profile of the displacement field.
Article
Green & Sustainable Science & Technology
B. Hosseinzadeh, M. Ahmadi
Summary: Recent environmental concerns have led to the need for degradable polymer products. Hydrogels, traditionally considered household waste in applications like superabsorbent and hygiene products, are also used in fields such as drug delivery and tissue engineering, where their removal after use is required. Consequently, the design and control of degradation play a crucial role in promoting their sustainable application. This review provides an overview of available degradation mechanisms and explores recent application fields, emphasizing how degradability unlocks new opportunities for the design and utility of hydrogels.
MATERIALS TODAY SUSTAINABILITY
(2023)
Review
Chemistry, Multidisciplinary
John Bentley, Salil Desai, Bishnu Prasad Bastakoti
Summary: Tungsten oxide (WO3) has attracted increasing attention over the past decade due to its low cost as a transition metal semiconductor with tunable band gaps. This minireview highlights the challenges in designing and synthesizing porous WO3, as well as its wide range of applications in various fields.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Review
Chemistry, Multidisciplinary
Omar A. M. Abdelraouf, Ziyu Wang, Hailong Liu, Zhaogang Dong, Qian Wang, Ming Ye, Xiao Renshaw Wang, Qi Jie Wang, Hong Liu
Summary: Metasurfaces, a 2D form of metamaterials, exhibit exotic abilities to tailor EM waves freely. By integrating various active materials and external stimuli, tunable metasurfaces offer substantial tunability and rich degrees of freedom in manipulating and controlling EM waves.
Article
Materials Science, Ceramics
Yasser S. Alajerami, David A. Drabold, Rajendra Thapa, M. I. Sayyed, M. H. A. Mhareb
Summary: The study introduced a new gamma-ray shielding glass composed of a borate-base modified with sodium oxide, cadmium oxide, and various concentrations of bismuth oxide. The results showed an enhancement in shielding parameters with an increase in bismuth oxide content, suggesting the use of glasses with higher bismuth oxide for gamma radiation shielding facilities.
INTERNATIONAL JOURNAL OF APPLIED GLASS SCIENCE
(2021)
Article
Multidisciplinary Sciences
Volker L. Deringer, Noam Bernstein, Gabor Csanyi, Chiheb Ben Mahmoud, Michele Ceriotti, Mark Wilson, David A. Drabold, Stephen R. Elliott
Summary: This study investigates the structural transitions of amorphous silicon under increasing external pressure, revealing a three-step transformation sequence and demonstrating the transient nature of the VHDA phase, which rapidly nucleates crystallites. The machine learning model for electronic density of states provides support for the onset of metallicity during VHDA formation and subsequent crystallization, showcasing a machine learning-driven approach to predictive materials modeling.
Article
Chemistry, Multidisciplinary
Muhammad Umar Aslam Khan, Saiful Izwan Abd Razak, Hassan Mehboob, Mohammed Rafiq Abdul Kadir, T. Joseph Sahaya Anand, Fawad Inam, Saqlain A. Shah, Mahmoud E. F. Abdel-Haliem, Rashid Amin
Summary: This research introduces a bone tissue engineering technique using multifunctional composite materials, specifically silver-coated polymeric nanocomposite scaffolds with excellent antibacterial properties and improved compressive strength. Increasing the amount of graphene oxide regulates the morphological properties and antibacterial inhibition zones of the scaffolds.
Article
Materials Science, Ceramics
Ruqayya Zakir, Sadia Sagar Iqbal, Atta Ur Rehman, Sumaira Nosheen, Tasawer Shahzad Ahmad, Nimra Ehsan, Fawad Inam
Summary: The spinel nano-ferrites with varying Ce3+ doping were synthesized using the sol-gel auto combustion method. The XRD analysis confirmed the formation of spinel matrix and reduction in lattice constant, while the FTIR and UV-visible studies revealed changes in absorption bands and optical band gaps. The electrical resistivity, dielectric constant, and dielectric constant loss were also found to be influenced by Ce3+ doping, showing dispersive behavior at higher frequencies.
CERAMICS INTERNATIONAL
(2021)
Article
Physics, Multidisciplinary
R. Thapa, C. Ugwumadu, K. Nepal, J. Trembly, D. A. Drabold
Summary: An amorphous graphite material with layering transition and unique structural disorder has been predicted, which may have implications for other layered materials.
PHYSICAL REVIEW LETTERS
(2022)
Article
Physics, Applied
Kashi N. Subedi, Kishor Nepal, Chinonso Ugwumadu, Keerti Kappagantula, D. A. Drabold
Summary: We used density-functional theory (DFT) to investigate the electronic transport properties of copper-graphene (Cu-G) composites. By varying the interfacial distance of copper/graphene/copper (Cu/G/Cu) interface models, we studied the conduction in composites. Our calculations using the Kubo-Greenwood formula showed that the conductivity of the models increased as the Cu-G distance decreased and saturated below a certain threshold. Bader charge analysis based on DFT revealed increasing charge transfer between Cu atoms and graphene as the Cu-G distance decreased. The electronic density of states showed increased contributions from both copper and carbon atoms near the Fermi level with decreasing Cu-G interfacial distance. Space-projected conductivity calculations demonstrated that graphene acted as a bridge for electronic conduction at small Cu-G distances, thus enhancing conductivity.
APPLIED PHYSICS LETTERS
(2023)
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
Physics, Condensed Matter
Chinonso Ugwumadu, Rajendra Thapa, Yahya Al-Majali, Jason Trembly, D. A. Drabold
Summary: The important variables of amorphous carbon nanotubes (a-CNT) with up to four walls and sizes ranging from 200 to 3200 atoms were successfully predicted using machine learning random forest technique. The topological defects and electronic properties of these a-CNTs were analyzed. The vibrational density of states and thermal conductivity at 300 K were calculated.
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
(2023)
Article
Chemistry, Physical
C. Ugwumadu, R. Thapa, K. Nepal, A. Gautam, Y. Al-Majali, J. Trembly, D. A. Drabold
Summary: This study presents a novel method for constructing atomistic models of nanoporous carbon and investigates their properties and behavior. The models were created by randomly distributing carbon atoms and pore volumes in a periodic box and then using simulation tools to find the energy-minimum structures. The analysis revealed the structural characteristics, pore size distribution, and surface properties of the models, as well as their electronic, vibrational, thermal, and mechanical properties.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Editorial Material
Green & Sustainable Science & Technology
Mohd Shahneel Saharudin, R. A. Ilyas, Nuha Awang, Syafawati Hasbi, Islam Shyha, Fawad Inam
Article
Materials Science, Multidisciplinary
C. Ugwumadu, K. Nepal, R. Thapa, Y. G. Lee, Y. Al Majali, J. Trembly, D. A. Drabold
Summary: This study simulated the formation process of multi-shell Fullerene buckyonions using a density-functional-theory (DFT)-trained machine-learning carbon potential within the Gaussian Approximation Potential (GAP) Framework. Fullerene clusters of seven different sizes were formed through self-organization and layering from the outermost shell to the innermost. The inter-shell cohesion is partially due to interaction between delocalized π electrons protruding into the gallery.
Article
Materials Science, Multidisciplinary
Logan E. Veley, Chinonso Ugwumadu, Jason P. Trembly, David A. Drabold, Yahya Al-Majali
Summary: This article discusses the use of coal-plastic composite materials in 3D printing. By incorporating coal as a filler into different types of polymer resins, the researchers successfully fabricated composite filaments. The study found that the addition of coal improved printing issues with high-density polyethylene and that the mechanical properties of the composite materials were influenced by the amount of coal added.
ACS APPLIED POLYMER MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Kashi N. Subedi, Keerti Kappagantula, Frank Kraft, Aditya Nittala, David A. Drabold
Summary: This study investigates the effects of disorder on the conductivity of crystalline metals and provides insights into its underlying mechanisms. By employing density functional theory and thermal molecular dynamics simulations, the authors reveal the local and spatial impacts of disorder on conduction, as well as the spatial nature of thermal fluctuations.
Article
Materials Science, Multidisciplinary
Rajendra Thapa, Kiran Prasai, Riccardo Bassiri, Martin M. Fejer, D. A. Drabold
Summary: The atomic structure of ZrO2:Ta2O5 thin films was studied using computer models and x-ray scattering data. Structural differences were observed between the as-deposited and annealed samples, particularly in their metal-metal correlations. The band gap and density of states of ZrO2:Ta2O5 were similar to pure Ta2O5 and remained unchanged after annealing.
Article
Materials Science, Multidisciplinary
Saeid Saberi, Azam Abdollahi, Fawad Inam
Summary: Bistable composite laminates are smart materials used in engineering structures for their shape-changing capabilities and low densities. Uncertainty quantification has a significant impact on bistability characteristics, with reliability and sensitivity analysis conducted through Monte Carlo Simulation showing that thickness and coefficient of thermal expansion have a stronger influence on bistability behavior compared to other parameters. The results are validated by comparison with those obtained through Finite Element Method.
AIMS MATERIALS SCIENCE
(2021)