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Article
Materials Science, Multidisciplinary
Blas P. Uberuaga et al.
Summary: This work examines the effect of Cr alloying on mass transport along grain boundaries in Ni. It is found that Cr tends to reduce the rate of mass transport in general, but can greatly enhance atomic mobility in special scenarios. The presence of Cr eliminates grain boundary mobility that is sometimes observed in pure Ni boundaries. These insights provide a better understanding of the role of grain boundary alloying on transport and can contribute to the development of predictive models for materials evolution.
JOURNAL OF MATERIALS SCIENCE
(2022)
Article
Materials Science, Multidisciplinary
Steven T. Hartman et al.
Summary: This study investigates the valley splitting of eight low-strain interfaces of transition metal dichalcogenides stacked on 2D magnetic substrates using first-principle calculations. The results show that interlayer band hybridization plays a major role in the valley splitting, which is strongly dependent on the Hubbard U correction. The WSe2/CrGeTe3 interface has particularly strong interlayer interactions and can potentially lead to a high valley splitting.
JOURNAL OF MATERIALS SCIENCE
(2022)
Article
Materials Science, Multidisciplinary
Abhishek Kumar Gupta et al.
Summary: In this study, the structural properties and differences between highly charged polyacrylic acid (PAA) and polymethacrylic acid (PMA) in the presence of divalent salt magnesium chloride were investigated. The results showed that the conformation and chain stiffness of both PAA and PMA were influenced by salt concentration, with PMA being stiffer than PAA at higher salt concentrations. Additionally, PAA had a greater number of hydrogen bonds with water and higher coordination number compared to PMA, indicating a significant difference in hydrophilicity. The degree of binding between ions and polyelectrolytes decreased with increasing salt concentration.
JOURNAL OF MATERIALS SCIENCE
(2022)
Article
Materials Science, Multidisciplinary
S. Nikolov et al.
Summary: Computational tools have been limited in studying the thermal properties of magnetic materials, restricting our understanding of thermal transport in ferromagnets. This study utilized non-equilibrium molecular dynamics simulations to investigate the interplay between phonon and magnetic spin contributions to thermal conductivity in alpha-iron. The results showed that the magnetic spin contribution to thermal conductivity exceeds lattice transport up to two-thirds of the Curie temperature, after which only strongly coupled magnon-phonon modes become the main heat carriers.
JOURNAL OF MATERIALS SCIENCE
(2022)
Review
Materials Science, Multidisciplinary
Christopher J. Bartel
Summary: This review discusses the fundamentals of calculating thermodynamic stability using first-principles methods. It covers stability with respect to decomposition into competing phases and stability with respect to phase transition into alternative structures at fixed composition. The state-of-the-art and practical considerations for each topic are summarized. The application of machine learning to stability predictions is also addressed. Finally, the limitations of thermodynamic stability predictions in predicting materials synthesizability are discussed.
JOURNAL OF MATERIALS SCIENCE
(2022)
Article
Materials Science, Multidisciplinary
Lauren T. W. Fey et al.
Summary: The phase-field dislocation dynamics (PFDD) model is extended to simulate cross-slip in body-centered cubic materials. The model predicts different core structures and slip characteristics for screw and edge dislocations. It can be used to study the propensity of dislocations to cross-slip around crystallographic obstacles.
JOURNAL OF MATERIALS SCIENCE
(2022)
Article
Materials Science, Multidisciplinary
Bin Li et al.
Summary: Fatigue crack initiation in the very high cycle fatigue regime for an AA7075-T6 alloy was estimated using fatigue indicator parameters and crystal plasticity finite element model. The accumulation of plastic slip was found to be a necessary condition for fatigue crack formation, and cracks with higher Schmid factor and larger grain size were more likely to originate.
JOURNAL OF MATERIALS SCIENCE
(2022)
Article
Materials Science, Multidisciplinary
Jatin Kashyap et al.
Summary: A micro-molecule called SARS-CoV-2 has caused a global pandemic known as COVID-19, resulting in millions of infections, deaths, and a significant impact on the global economy. This paper presents a comprehensive analysis using various techniques to identify potential therapeutic candidates based on the binding sites of proteins and ligands.
JOURNAL OF MATERIALS SCIENCE
(2022)
Article
Materials Science, Multidisciplinary
Arun Mannodi-Kanakkithodi et al.
Summary: The combination of halide perovskites, high-throughput computations, and machine learning shows great promise in providing novel materials for solar cell and optoelectronic technologies. By using density functional theory (DFT) calculations and machine learning algorithms, we can predict and identify impurity atoms that have optoelectronic activity. This accelerated screening can help in identifying problematic impurities and tuning the conductivity and photovoltaic absorption of perovskite materials.
JOURNAL OF MATERIALS SCIENCE
(2022)
Article
Materials Science, Multidisciplinary
Murugesan Panneerselvam et al.
Summary: In this study, a series of pyrene-based Schiff base derivatives were computationally designed and their optical properties were investigated. The results showed that different substituents and flipping of carbon-nitrogen bridge had significant effects on the optical properties of these molecules, with some being suitable for aggregation-induced emission applications and others for charge transfer applications. The substituent dependency and the effect of bridge flipping have potential implications for the future development of diverse applications of similar organic dyes.
JOURNAL OF MATERIALS SCIENCE
(2022)
Article
Materials Science, Multidisciplinary
Abhishek T. Sose et al.
Summary: Two-dimensional materials have diverse applications, but their limitations have created a need to generate new materials by combining and functionalizing them. The performance of these materials also depends on environmental factors, such as temperature and humidity. Understanding the structure of water near these materials is critical for designing devices with enhanced performance.
JOURNAL OF MATERIALS SCIENCE
(2022)
Article
Materials Science, Multidisciplinary
Xiaoxiao Geng et al.
Summary: By using a machine learning model, the hardenability curve of boron steel can be accurately predicted, providing guidance for the material design and heat treatment process of advanced boron steel.
JOURNAL OF MATERIALS SCIENCE
(2022)
Article
Materials Science, Multidisciplinary
Avanish Mishra et al.
Summary: This manuscript presents a new virtual texture (VirTex) analysis approach to characterize phase transformation and twinning variants in deformed microstructures. The VirTex method can analyze the selection and evolution of variants, as well as quantify twin fractions.
JOURNAL OF MATERIALS SCIENCE
(2022)
Article
Materials Science, Multidisciplinary
Suresh Kumar Vemuri et al.
Summary: This study reports a novel method to develop highly conductive graphene sheets using camphor as a precursor followed by nitrogen doping via low-temperature post-annealing treatment. The effects of nitrogen doping on the electrical properties of graphene sheets have been studied. It was found that by precise control of post-annealing temperature and nitrogen doping level, graphene with low sheet resistance and N-type semiconductor properties can be achieved.
JOURNAL OF MATERIALS SCIENCE
(2022)
Article
Materials Science, Multidisciplinary
Mariia Karabin et al.
Summary: We compared different modeling approaches to study the electronic properties of the Hf0.05Nb0.05Ta0.8Ti0.05Zr0.05 high-entropy alloy. The special quasi-random structures modeling and the supercell method provided similar results for the ground state properties, and we found possible superconductivity in the alloy.
JOURNAL OF MATERIALS SCIENCE
(2022)
Article
Materials Science, Multidisciplinary
Yuri Amorim Coutinho et al.
Summary: Phase separation is an important mode of transformation in the microstructure development of multicomponent alloys. Researchers employed a phase-field model and the CALPHAD methodology to simulate phase separation in the AlnCrFe2Ni2 alloy, and provided the relationship between the site fraction variables in the CALPHAD sublattice model and the mole fractions in the phase-field equations via neural networks.
JOURNAL OF MATERIALS SCIENCE
(2022)
Article
Materials Science, Multidisciplinary
Veenu Mehta et al.
Summary: The electrochemical performance of double transition metal MoWC MXene was studied using a first principles approach, revealing high electronic conduction and low diffusion barriers. A charge storage capacity of 670 mAh g(-1) was predicted, indicating its superior performance compared to single metal carbides Mo2C and W2C MXenes. The low average working voltage suggests its potential as an anode material in Li-ion batteries.
JOURNAL OF MATERIALS SCIENCE
(2022)
Article
Materials Science, Multidisciplinary
Abu Bakar Siddique et al.
Summary: Discrete dislocation dynamics (DDD) codes allow researchers to study the mechanical behavior of materials based on their composition and microstructure. This article incorporates a misfit particle model into a 3D DDD code to investigate the strength of solid solutions and compares the results with experimental data. The study finds good agreement between simulation and experimental results, and explores the relationship between strength differentials and solute concentrations.
JOURNAL OF MATERIALS SCIENCE
(2022)
Article
Materials Science, Multidisciplinary
Sergei Izvekov et al.
Summary: This study investigates the important mechanism of detonation initiation in shock compressed energetic molecular crystals using particle-based coarse-graining modeling. It presents a density-dependent coarse-grained force field model that can predict the structure of the crystal and applies it to simulate the nucleation of nanoscale shear bands associated with the elastic-plastic transition.
JOURNAL OF MATERIALS SCIENCE
(2022)
Article
Materials Science, Multidisciplinary
Faming Lin et al.
Summary: Ultrasonic-assisted electric discharge is an environmentally friendly and easy-to-control method for preparing metallic powders. The installation methods of the ultrasonic vibrator have different effects on the particle size distribution, and this study calculates the sound pressure field to analyze the cause of this phenomenon, providing important guidance for the design and preparation of metallic powders.
JOURNAL OF MATERIALS SCIENCE
(2022)
Review
Multidisciplinary Sciences
Keith T. Butler et al.
Review
Chemistry, Physical
Stefano Curtarolo et al.
