Article
Nanoscience & Nanotechnology
Megan J. McCarthy, Timothy J. Rupert
Summary: This study investigates the migration behavior of a faceted Sigma 11 boundary in Cu doped with Ag atoms, revealing that solute atoms segregate to a facet with more free volume and greatly reduce boundary velocity in one migration direction. However, a directionally-dependent motion mechanism can escape solute pinning and speed up migration in the other direction, uncovering a new mechanism of chemically-induced anisotropy in grain boundary mobility.
SCRIPTA MATERIALIA
(2021)
Article
Chemistry, Multidisciplinary
Ksenia Bets, Vasilii Artyukhov, Boris Yakobson
Summary: The study investigates the formation of grain boundaries in graphene through kinetic Monte Carlo simulations and comparison with previous global minimum structures, revealing key parameters influencing lattice structure and conditions resulting in different types of grain boundaries.
Article
Chemistry, Multidisciplinary
Young-Woo Son, Hosub Jin, Sejoong Kim
Summary: This study examines the electronic properties of a new planar carbon crystal formed by networking biphenylene molecules, revealing novel electronic features such as zone-center saddle points and peculiar type-II Dirac fermionic states among carbon materials. Additionally, possible magnetic instabilities related to low-energy bands are discussed, and the effects of moderate uniaxial strain on the merging of Dirac points with zone-center saddle points are explored.
Article
Chemistry, Physical
Anchal Vashishtha, Jitendra Kumar, Neetika Singh, Eran Edri
Summary: Electronic materials with high defect tolerance and self-passivated interfaces are crucial for sustainable electronic devices. By studying the electronic quality and nanostructure of grain boundaries in antimony triselenide, we provide experimental evidence for the defect tolerance and self-passivation in this material. These findings support heuristic models and offer a practical approach to investigate defect tolerance in other polycrystalline semiconductors.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Nanoscience & Nanotechnology
Hongyi Dou, Markus Hellenbrand, Ming Xiao, Zedong Hu, Sundar Kunwar, Aiping Chen, Judith L. MacManus-Driscoll, Quanxi Jia, Haiyan Wang
Summary: Defect engineering in valence change memories has been extensively studied to tune the concentration and transport of oxygen vacancies. However, most of the focus has been on individual extended defects. This work investigates the impact of engineering large numbers of grain boundaries on resistive switching mechanisms and performances. Three different grain morphologies are realized in CeO2 thin films, and the devices exhibit vastly different resistive switching behaviors. The research provides design guidelines for grain boundary engineering of oxide-based resistive switching materials.
ADVANCED ELECTRONIC MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Min-Yeong Choi, Chang-Won Choi, Dong-Yeong Kim, Moon-Ho Jo, Yong-Sung Kim, Si-Young Choi, Cheol-Joo Kim
Summary: We propose a method using sodium molybdate liquid alloys to control atomic defects at grain boundaries of monolayer MoS2. The Mo-rich environment in the alloys leads to the formation of Mo-polar 5|7 defects with a yield exceeding 95%. The photoluminescence (PL) intensity of VLS-grown polycrystalline MoS(2) films is enhanced due to the suppression of nonradiative recombination of charged excitons with donor-type defects of adsorbed Na elements.
Article
Materials Science, Multidisciplinary
S. Hemery, J. C. Stinville, F. Wang, M. A. Charpagne, M. G. Emigh, T. M. Pollock, V. Valle
Summary: The study identified a unique crack nucleation mechanism involving strain localization at (0001) twist boundaries in titanium alloys, with crack initiation preferentially occurring at twist angles spanning the 10 degrees - 20 degrees range. The (0001) twist boundaries are preferred locations for early and intense strain localization, and deformation prior to crack initiation proceeds via shear along these boundaries.
Article
Materials Science, Multidisciplinary
C. Y. Hung, G. Vetterick, E. Hopkins, J. K. Balwin, P. Baldo, M. A. Kirk, A. Misra, M. L. Taheri
Summary: The design of radiation-tolerant polycrystalline materials has been focused on manipulating grain boundaries to eliminate point defects and defect clusters. The study reveals the dynamics of defect clusters and their annihilation at grain boundaries in nanocrystalline materials.
JOURNAL OF NUCLEAR MATERIALS
(2022)
Article
Energy & Fuels
Ronghong Zheng, Shuangshuang Zhao, Hua Zhang, Haoyue Li, Jia Zhuang, Xingchong Liu, Haimin Li, Hanyu Wang
Summary: By adding 3-aminopropyltrimethoxysilane (APMS) as an additive to perovskite solar cells, significant improvements in device performance, including enhanced charge transport and reduced charge recombination, were achieved, resulting in increased power conversion efficiency and reduced hysteresis. Furthermore, the use of proper carbon chains as hydrophobic agents can improve the moisture stability of the perovskite, making it a promising strategy for achieving efficient and stable PSCs.
Article
Chemistry, Multidisciplinary
Tiantian Liu, Jie Zhang, Minchao Qin, Xin Wu, Fengzhu Li, Xinhui Lu, Zonglong Zhu, Alex K-Y Jen
Summary: In order to improve the performance of all-inorganic perovskite solar cells, an ultra-thin 2D perovskite is used to terminate CsPbI3 grain boundaries, enhancing charge-carrier extraction and transport while effectively suppressing nonradiative recombination.
ADVANCED FUNCTIONAL MATERIALS
(2021)
Article
Chemistry, Physical
Hyemi Na, Meng Qiang Li, Jeongbeom Cha, Sunkyu Kim, Haedam Jin, Dohun Baek, Mi Kyong Kim, Suhui Sim, Myeongwon Lee, Minjeong Kim, Jongchul Lim, Jaewon Lee, Min Kim
Summary: In this study, a cyano-containing conjugated polymer PBDT2CNBT is used to modify the grain boundaries in perovskite solar cells, effectively passivating defects and improving charge carrier extraction. The cyano groups in the polymer form strong interactions with the perovskite components, sealing off the defects. Additionally, the polymer infiltrates the grain boundaries and forms a favorable energy band structure, enhancing charge separation and collection.
APPLIED SURFACE SCIENCE
(2023)
Article
Nanoscience & Nanotechnology
Akash Shah, Anthony P. Nicholson, Thomas A. M. Fiducia, Ali Abbas, Ramesh Pandey, Junliang Liu, Chris Grovenor, John M. Walls, Walajabad S. Sampath, Amit H. Munshi
Summary: The use of chlorine passivation and selenium alloying improves the performance of CdTe solar cells by assisting electron-hole carrier separation, passivating critical acceptor defects, and inducing n-type inversion at the grain boundaries. Defect state analysis provides an explanation for band-bending effects observed in energy band alignment results, elucidating mechanisms for high efficiencies in Se-alloyed and Cl-passivated CdTe solar cells.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Materials Science, Multidisciplinary
Gareth F. Stephens, Megan W. Owen, El Mehdi Ghardi, Alberto Fraile, Susan Ortner, Michael J. D. Rushton, William E. Lee, Aidan Cole-Baker, Simon C. Middleburgh
Summary: The presence of lithium in the coolant of nuclear reactors without boron has been found to accelerate the corrosion of zirconium alloys. Atomistic simulations have predicted a high solubility of lithium in amorphous structures, which could offer a mechanism for the observed lithium-accelerated corrosion of Zr-based alloys.
JOURNAL OF NUCLEAR MATERIALS
(2024)
Article
Engineering, Mechanical
Li Li, Lijun Liu, Yoji Shibutani
Summary: The interactions between edge dislocations and <112>-axis symmetric tilt grain boundaries in copper were investigated through atomistic simulations. The results showed that the leading partial dislocation was absorbed into the grain boundary upon impact, while the trailing partial dislocation played a crucial role in determining the threshold reaction stress. The reaction energy barriers exhibited a linear relationship with the resolved shear stress or strain state, and the corresponding strain rate sensitivities obtained through activation volumes matched well with experimental data.
INTERNATIONAL JOURNAL OF PLASTICITY
(2022)
Article
Chemistry, Multidisciplinary
Tejal Pawale, Justin Swain, Mohammad Reza Hashemi, Giordano Tierra, Xiao Li
Summary: Topological defects have significant influence on the characteristics of materials and liquid crystals provide an ideal system to study them. The effects of surface patterns on the dynamics, stabilization, and annihilation of defects are explored through computational experiments. The approach offers a promising opportunity to control the dynamics of defects in liquid crystals through chemical patterned surfaces.
ADVANCED MATERIALS INTERFACES
(2023)
Article
Mechanics
Cedric Beaume, Alastair M. Rucklidge, Joanna Tumelty
Summary: In this study, we determined the nature of the primary bifurcation in doubly diffusive convection and found that large-amplitude steady convection states can coexist with the stable conduction state. We also identified attracting travelling waves and periodic orbits when the convection states are unstable.
JOURNAL OF FLUID MECHANICS
(2022)
Article
Mechanics
Xiang Li, Mauro Mobilia, Alastair M. Rucklidge, R. K. P. Zia
Summary: In this study, we investigate the long-time properties of a dynamic, out-of-equilibrium network formed by individuals in a population consisting of two communities of different sizes. The study shows that when the network is subject to enough heterophily, individuals' mean degree greatly exceeds their preferred degree.
JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT
(2022)
Article
Mathematics, Applied
Claire M. Postlethwaite, Alastair M. Rucklidge
Summary: This paper studies the differential equation model of the game Rock-Paper-Scissors and examines the dynamics near the heteroclinic network. By adding extra strategies, the competitive pattern of the game is expanded, forming complex periodic visit sequences in the parameter space.
Article
Chemistry, Multidisciplinary
James D. Tinkler, Alberto Scacchi, Maialen Argaiz, Radmila Tomovska, Andrew J. Archer, Helen Willcock, Ignacio Martin-Fabiani
Summary: This study investigates the effects of particle interactions on the size segregation and assembly of colloidal mixtures during drying. By adding a cationic surfactant to a binary latex/silica colloidal dispersion, the researchers observed a reduction in stratification and even suppression of the effect. Higher surfactant concentrations resulted in the formation of armored particles consisting of latex particles coated with smaller silica nanoparticles.
Article
Mathematics, Applied
Gerard Iooss, Alastair M. Rucklidge
Summary: This article investigates two-dimensional pattern-forming problems posed on a periodic domain and the entire plane. It proves the existence of new quasipatterns, with the most surprising being hexa-rolls. These patterns are made from the superposition of hexagons and rolls oriented in different directions.
SIAM JOURNAL ON APPLIED DYNAMICAL SYSTEMS
(2022)
Article
Environmental Sciences
D. Praveen Kumar, D. Ramesh, V. Karuppasamy Vikraman, P. Subramanian
Summary: Adsorption is a promising technology in the gas separation and purification process, with activated carbon and zeolites being the most commonly used adsorbents. Research on synthesizing low-cost and effective adsorbents has gained attention, with Carbon Molecular Sieves (CMSs) considered as an attractive alternative.
ENVIRONMENTAL RESEARCH
(2022)
Article
Physics, Multidisciplinary
Jack Paget, Una Alberti, Marco G. Mazza, Andrew J. Archer, Tyler N. Shendruk
Summary: In this study, a phenomenological Landau theory based on a complex-tensor order parameter is developed to describe the features of lamellar liquid crystals. This theory considers the local degree of lamellar ordering, layer displacement, and orientation of the layers, and resolves some issues in previous models.
JOURNAL OF PHYSICS A-MATHEMATICAL AND THEORETICAL
(2022)
Article
Chemistry, Physical
Shaho Abdalla, Andrew J. Archer, Laszlo Granasy, Gyula Toth
Summary: We investigate the thermodynamic and structural properties of amorphous solids using the phase-field crystal (PFC) model. Through numerical simulations, we analyze the distribution of free energy density in different sized amorphous systems and the point-to-set correlation length. We observe that the free energy density of amorphous solids approaches a value that is slightly dependent on the initial state. The transition from liquid to amorphous solid is found to be first-order with a finite free energy barrier. The simulations also demonstrate that amorphous precursor mediated multi-step crystal nucleation can occur in colloidal systems.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
N. S. Howard, A. J. Archer, D. N. Sibley, D. J. Southee, K. G. U. Wijayantha
Summary: This study demonstrates that the coffee ring effect during colloidal droplet evaporation can be mitigated by adding a specific concentration of a surfactant. Experiments were conducted on carbon nanotube suspensions with different surfactant concentrations on various substrates. The results showed different pattern types, with a critical surfactant concentration resulting in highly uniform deposits with coffee ring subfeatures. Image analysis and profilometry allowed for the identification of these subfeatures and the inference of deposit coverage.
Article
Chemistry, Physical
S. P. Fitzgerald, A. Bailey Hass, G. Diaz Leines, A. J. Archer
Summary: The time evolution of many systems can be modeled by stochastic transitions between energy minima. The availability of time for transitions is crucial when multiple pathways exist. Traditional reaction rate theory is applicable in the long-time limit, but at short times, the system may choose higher energy barriers with higher probability if the distance in phase space is shorter. Simple models are constructed to illustrate this phenomenon, and the geometric minimum action method algorithm is employed to determine the most likely path at both short and long times.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Multidisciplinary Sciences
Jack Paget, Marco G. Mazza, Andrew J. Archer, Tyler N. Shendruk
Summary: Matter self-assembly into layers generates unique properties. We propose a complex tensor order parameter to describe the local degree of lamellar ordering, layer displacement, and orientation. This theory simplifies numerics and facilitates studies on the mesoscopic structure of topologically complex systems.
NATURE COMMUNICATIONS
(2023)
Article
Mathematics, Applied
J. Tumelty, Cedric Beaume, Alastair M. Rucklidge
Summary: This study investigates the existence of convectons in a vertical slot and reveals that convectons persist even when the primary bifurcation is supercritical. The presence of large-amplitude convection alongside the stable conduction state without bistability is observed. The dynamics become increasingly complex with the increased role of inertia at low Prandtl numbers.
SIAM JOURNAL ON APPLIED DYNAMICAL SYSTEMS
(2023)
Article
Multidisciplinary Sciences
Lluis Hernandez-Navarro, Matthew Asker, Alastair M. Rucklidge, Mauro Mobilia
Summary: This article focuses on studying how microbial populations respond to antimicrobial drugs and finding mechanisms to possibly eradicate antimicrobial-resistant cells. The findings show that in volatile environments, the evolution dynamics of microbial communities can be greatly altered, leading to the extinction of antimicrobial-resistant strains. The study also discusses the potential applications of these findings in laboratory-controlled experiments.
JOURNAL OF THE ROYAL SOCIETY INTERFACE
(2023)
Article
Physics, Fluids & Plasmas
Andrew J. Archer, Tomonari Dotera, Alastair M. Rucklidge
Summary: This study investigates a class of aperiodic tilings with hexagonal symmetry based on rectangles and two types of equilateral triangles. By designing the pair potentials, aperiodic stable states of rectangle-triangle tilings with two different examples are formed.