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Articles by Materials Design
Data-Driven Approach to Accelerate ICME for Ceramics | CeramShield AI
Conflicts of Interest The authors declare no conflicts of interest. Data Availability Statement The data that support the findings of this study are available from the corresponding author upon reasonable request. Supporting Information Filename Description jace71347-sup-0001-SuppMat.pdf651.2 KB Supporting File: jace71347-sup-0001-SuppMat.pdf.
Intellegens and Materials Design, Inc. Collaborate to Accelerate Materials Research
SAN DIEGO - May 12, 2026 - PRLog -- Intellegens and Materials Design today announced a collaboration enabling materials research organizations to combine advanced machine learning and the full range of materials simulation methods, delivering insights that speed up development of new and improved materials and processes.
Optoelectronic Synaptic Devices Using Molecular Telluride Phase‐Change Inks for Three‐Factor Learning
1 Introduction The human brain is continuously exposed to streams of repetitive sensory and motor experiences, yet only a small relevant subset is remembered. A person may play the lottery many times and lose, but only the rare “winning ticket” experiences are retained. Similarly, a child learning to ride a bike does not memorize all the failed attempts, but rather those that were successful.
Editorial: Recent advances in flame retardant polymeric materials and composites
EDITORIAL article Front. Mater. Sec.
Optimization of Al/V Ratio in FeMnNiCr High‐Entropy Alloys for Enhanced Hardness and Wear Resistance via a High‐Throughput Strategy
Conflict of Interest The authors declare no conflict of interest. References 1, , , Nat. Rev. Mater. 2019, 4, 515. 2, , , , , , , Prog. Mater. Sci. 2014, 61, 3. 3, , , , Prog. Mater. Sci. 2019, 102, 296. 4, , , , , , , , Adv. Eng. Mater. 2004, 6, 299. 5, , , , , , Science 2014, 345, 1153. 6, , , , , , , , , , Acta Mater. 2017, 138, 72. 7, , , Scr. Mater. 2017, 137, 88. 8, , , , , , , , , Acta Mater. 2016, 116, 332. 9, , , , , , , Mater. Des. 2023, 228, 111840. 10, , , , Metall. Mater. Trans. A 2004, 35, 1465.
Structure and luminescence properties of multicolor phosphors based on a new phosphate Ba2In4P6O23† White light emitting diodes (WLEDs) of a single matrix have been a hot spot in the research of LED luminescent materials in recent years. Some studies have realized the combination of multiple rare earth ions in a single matrix through the energy transfer between different rare earth ions.
Investigation of Sulfur Influence on the Atomization of Stainless Steels
1 Introduction A crucial aspect of metal additive manufacturing is the production of high-quality powders. Many powder characteristics are important depending on the utilized production process, with sphericity, particle size, flowability, and low oxidation of the surface being the most common. In addition to these physical and tribological properties, stable chemical composition, high purity, and minimal amounts of tramp elements and inclusions are desirable.
Emergence of giant orbital Hall and tunable spin Hall effects in centrosymmetric transition metal dichalcogenides
We demonstrate the formation of orbital and spin Hall effects (OHE/SHE) in the 1T phase of nonmagnetic transition metal dichalcogenides. With the aid of density functional theory calculations and model Hamiltonian studies on MX2 (M = Pt, Pd; and X = S, Se, and Te), we show an intrinsic orbital Hall conductivity (∼103ℏ/eΩ−1cm−1), which primarily emerges due to the orbital texture around the valleys in the momentum space.
Valley-driven orbital polarization induced by a magnetic impurity in monolayer ${\mathrm{NbSe}}_{2}$
Due to the coupled spin-valley physics, monolayer 2D transition metal dichalcogenides (TMDs) show many unusual electronic and transport properties. Here, we show that a magnetic impurity in the metallic TMDs such as the 2H−NbSe2 induces a large orbital polarization in its neighborhood with a Friedel type oscillation, in addition to the usual spin polarization.
Doping-induced singlet-to-triplet superconducting transition in ${\mathrm{Ba}}_{2}{\mathrm{CuO}}_{3+\ensuremath{\delta}}$
In this paper, we perform a numerical simulation on the recently discovered high-temperature superconductor (Tc=73 K) Ba2CuO3.2 while focusing on doping dependence of alternating CuO6 octahedra and CuO chainlike states. Employing the multiband random phase approximation, we compute the spin-fluctuation mediated pairing interaction, subsequently determining its pairing eigenvalues and eigenfunctions relative to oxygen-doping levels.
Charge and magnetic ordering near inhomogeneities in monolayer $2H\text{\ensuremath{-}}{\mathrm{NbSe}}_{2}$
Recent interest in two-dimensional dichalcogenide materials is compounded by an anisotropic spin-orbit coupling (SOC) and proximity to competing orders like charge density wave (CDW), spin density wave, and superconductivity. In monolayer 2H−NbSe2, the low-energy electronic structure is influenced by the presence of an Ising SOC, the formation of a 3Q CDW order (Q=2/3ΓM), and a nontrivial topology that includes the electronic environment near impurities and edges.
Interplay of doping-induced itinerancy and orbital hybridization and their influence on the magnetic and transport properties of ${({\mathrm{Y}}_{1\ensuremath{-}x}\mathrm{C}{\mathrm{a}}_{x})}_{2}\mathrm{R}{\mathrm{u}}_{2}{\mathrm{O}}_{7}$
Ruthenium-based pyrochlore oxides exemplify a unique material system in which the competition of Mottness (U), Hundness (JH), and effective p−d hybridization brings exotic physical characteristics. To understand and manipulate these interactions, we have investigated the structural, magnetic, and electrical properties of the pyrochlore ruthenate Y2Ru2O7 and its doped variants (Y1−xCax)2Ru2O7.
Accelerating defect predictions in semiconductors using graph neural networks
ALIGNN is a novel approach developed by Choudhary et al.,40 which differs from CGCNN and MEGNET in terms of considering three-body interactions (bond angles) as well in addition to two-body terms (bond lengths). ALIGNN leverages both graph convolutional layers and line graph convolutional63 layers to capture both short-range and long-range correlations in the crystal. The framework [pictured in Fig.
Unique ${d}_{xy}$ superconducting state in the cuprate ${\mathrm{Ba}}_{2}{\mathrm{CuO}}_{3.25}$
Priyo Adhikary1,2, Mayank Gupta1,3, Amit Chauhan1,3, Sashi Satpathy3,4, Shantanu Mukherjee1,2,*, and B. R. K.
InCl3‐Assisted Surface Defects Restoring to Enhance Lead‐Free Cs2ZrCl6 Nanocrystals for X‐Ray Imaging and Blue LED Applications
Conflict of Interest The authors declare no conflict of interest. Supporting Information Filename Description smll202309926-sup-0001-SuppMat.pdf1,019.7 KB Supporting Information References 1, , , , , , , , , , , , , Adv. Mater. 2022, 34, 2204801. 2, , , , , , , , , , , , , , ACS Energy Lett. 2022, 7, 2876. 3, , , , , , , , Nano Lett. 2021, 21, 1643. 4, , , , , , , Adv. Mater. 2020, 32, 1904163. 5, , , , , , J. Rare Earths 2021, 39, 374. 6, , , , , , , Adv. Funct. Mater. 2016, 26, 2435. 7, , , , , , , Mater.
Composition-structure-luminescence and enhancement of Cr3+ activated broadband near infrared phosphors for night vision, bio-imaging, and noninvasive detection - Journal of Materials Chemistry C (RSC Publishing)
Composition–structure–luminescence and enhancement of Cr3+ activated broadband near infrared phosphors for night vision, bio-imaging, and noninvasive detection† In the construction of novel near-infrared (NIR) radiation sources, NIR phosphors equipped with a large emission range and thermally stable luminescence are highly desired.
Quantum scattering cross-sections for O(3P) + N2 collisions for planetary aeronomy
‘Hot atoms’, atoms in their excited states, transfer their energy to the surrounding atmosphere through collisions. This process (known as thermalization) plays a crucial role in various astrophysical and atmospheric processes. Thermalization of hot atoms is mainly governed by the amount of species present in the surrounding atmosphere and the collision cross-sections between the hot atoms and surrounding species.
Spin semimetallic behavior and sublattice spin crossover in the fully compensated ferrimagnetic half-Heusler compound $({\mathrm{Co}}_{0.5}{\mathrm{Mn}}_{0.5})\mathrm{MnAl}$
We experimentally demonstrate rarely observed fully compensated ferrimagnetic behavior in the half-Heusler compound (Co0.5Mn0.5)MnAl. A comprehensive structural investigation at room temperature was carried out using x-ray and neutron diffraction techniques, which indicated that the sample exhibited a C1b structure with B2-type disorder.
Electron confinement in chain-doped transition metal dichalcogenides: A platform for spin-orbit coupled one-dimensional physics
State-of-the-art defect engineering techniques have paved the way to realize unique quantum phases out of pristine materials. Here, through density-functional calculations and model studies, we show that the chain-doped monolayer transition metal dichalcogenides, where M atoms on a single zigzag chain are replaced by a higher-valence transition-metal element M′ (MX2/M′), exhibit one-dimensional (1D) bands.
Promising anode materials for alkali metal ion batteries: a case study on cobalt anti-MXenes
Promising anode materials for alkali metal ion batteries: a case study on cobalt anti-MXenes† Subhadeep Banerjee, ab Ankita Narwal, ac Sandeep K Reddy d and Sharma S. R. K. C. Yamijala *abce Abstract There is continuous demand for energy storage devices with high energy densities in consumer electronics, electric vehicles, and the grid energy market.
Polymer sequence design via molecular simulation-based active learning
Polymer sequence design via molecular simulation-based active learning† Praneeth S Ramesha and Tarak K Patra *a Abstract Molecular-scale interactions and chemical structures offer an enormous opportunity to tune material properties. However, designing materials from their molecular scale is a grand challenge owing to the practical limitations in exploring astronomically large design spaces using traditional experimental or computational methods.
Immobilization of a TiO2-PEDOT:PSS hybrid heterojunction photocatalyst for degradation of organic effluents
Immobilization of a TiO2–PEDOT:PSS hybrid heterojunction photocatalyst for degradation of organic effluents Durga Sankar Vavilapalli, *ab Johanna Rosena and Shubra Singhbc Abstract Heterojunction photocatalysts have recently emerged for use in degradation of organic pollutants, typically being suspended in effluent solution to degrade it. Post degradation, the catalyst must be removed from the treated solution, which consumes both energy and time.
Strong Dzyaloshinskii-Moriya interaction in monolayer ${\mathrm{CrI}}_{3}$ on metal substrates
Abstract Dzyaloshinskii-Moriya interaction (DMI) is the primary mechanism for realizing real-space chiral spin textures, which are regarded as key components for the next-generation spintronics. However, DMI arises from a perturbation term of the spin-orbit interaction and is usually weak in pristine magnetic semiconductors. To date, large DMI and the resulting skyrmions are only realized in a few materials under stringent conditions.
Deep learning potential of mean force between polymer grafted nanoparticles
Deep learning potential of mean force between polymer grafted nanoparticles† Sachin M. B. Gautham a and Tarak K. Patra *a Abstract Grafting polymer chains on the surfaces of nanoparticles is a well-known route to control their self-assembly and distribution in a polymer matrix. A wide variety of self-assembled structures are achieved by changing the grafting patterns on the surface of an individual nanoparticle.
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