Results 151 to 160 of about 106,304 (285)

Influence of Si Content and Milling Duration on the Microstructure and Mechanical–Tribological Properties of AlCoCrFeNiSi High‐Entropy Alloys

Advanced Engineering Materials, EarlyView.
Si‐doped AlCoCrFeNi high‐entropy alloys are synthesized by mechanical alloying to reveal the effect of Si content and milling time on phase evolution, microstructural refinement, and tribological behavior. A transition from FCC to BCC structure, significant grain refinement, and enhanced hardness and wear resistance are achieved, with the 4 at% Si ...
Mustafa Okumuş, Mehmet Emin Demir, Sercan Özpınar   +2 more
wiley   +1 more source

Pharmaceutical Digital Design: From Chemical Structure through Crystal Polymorph to Conceptual Crystallization Process

A workflow for the digital design of crystallization processes starting from the chemical structure of the active pharmaceutical ingredient (API) is a multi-step, multi-disciplinary process.
Louise S., Price, Christopher L., Burcham, Sarah L., Price, Susan M., Reutzel-Edens, Matteo, Salvalaglio, Vikram, Khanna, Michael F., Doherty, Baron G., Peters, Ravi Kumar Reddy, Addula, Nicholas, Francia   +9 more
core   +1 more source

Experimentally Validated Ab Initio Crystal Structure Prediction of Novel Metal-Organic Framework Materials. [PDF]

J Am Chem Soc, 2023
Xu Y, Marrett JM, Titi HM, Darby JP, Morris AJ, Friščić T, Arhangelskis M.   +6 more
europepmc   +1 more source

Triple Junctions as Dislocation‐Like Defects: The Role of Grain Boundary Crystallography Revealed by Experiment and Atomistic Simulation

Advanced Engineering Materials, EarlyView.
Grain boundary triple junctions are an essential ingredient of the microstructure of polycrystalline materials. In this study, a triple junction is observed using atomic‐resolution scanning transmission electron microscopy and characterized. Computer simulations reveal that the junction has a dislocation character that is determined by the joining ...
Tobias Brink, Saba Saood, Peter Schweizer, Jörg Neugebauer, Gerhard Dehm   +4 more
wiley   +1 more source

The polymorphs and solvates of phenylbutazone and their phase transition behaviour

, 2009
In this study, which was conducted between March 2007 and December 2008, the crystal structure of the alpha polymorph of phenylbutazone has been determined by single crystal X-ray diffractometry.
Targett, J.J.
core  

Ferroelectricity in Antiferromagnetic Wurtzite Nitrides

Advanced Functional Materials, EarlyView.
We establish MnSiN2${\rm MnSiN}_2$ and MnGeN2${\rm MnGeN}_2$ as aristotypes of a new multiferroic wurtzite family that simultaneously exhibits ferroelectricity and antiferromagnetism with altermagnetic spin splitting. By strategically substituting alkaline‐earth metals, we predict new materials with coexisting switchable polarization, spin texture, and
Steven M. Baksa, Lin‐Ding Yuan, Stephen D. Wilson, James M. Rondinelli   +3 more
wiley   +1 more source

Polarizable Vanadium Dipoles Promote Water Dissociation on Vanadium‐Based Metal Organic Framework

Advanced Functional Materials, EarlyView.
The polarization of unpaired V 3d electrons weakens the H─O bond to improve water dissociation by the dual Vδ+:O─H and Pλ−:H─O coupling hydrogen bonds formation and relaxation. P@V‐MOF electrocatalyst shows low overpotentials (94 mV in acid, 178 mV in neutral, and 77 mV in alkaline solutions) with excellent stability for effective overall water ...
Xinjuan Liu, Jun Xu, Minmin Fan, Jingcheng Xu, Mengyuan Li, Yun Gong, Weiwei Yang, Lei Li, Yong Zhou, Deqiang Zhao, Yuhua Xue, Xingtao Xu, Chang Q. Sun, Liming Dai   +13 more
wiley   +1 more source

Zwitterionic or Not? Fast and Reliable Structure Determination by Combining Crystal Structure Prediction and Solid-State NMR. [PDF]

Molecules, 2023
Bravetti F, Russo RE, Bordignon S, Gallo A, Rossi F, Nervi C, Gobetto R, Chierotti MR.   +7 more
europepmc   +1 more source

Role of Intrinsic Electron Trapping in Negative Charging of Amorphous Alumina

Advanced Functional Materials, EarlyView.
Intrinsic electron trapping in amorphous Al2O3 is examined using hybrid‐DFT models spanning a wide density range. Both spontaneous and thermally activated trapping are identified, with pronounced spontaneous localization in dense, partly crystallized structures.
Jack W. Strand, Kaja H. Hiorth, David Gao, Valeri Afanas'ev, Jaakko Akola, Alexander L. Shluger   +5 more
wiley   +1 more source

Crystal Structure Prediction for Aprotic Ionic Liquids - Searching for the Unknown. [PDF]

Cryst Growth Des
Touš P, Day GM, Červinka C.
europepmc   +1 more source