Results 111 to 120 of about 359,528 (286)

Symmetry in Crystal Structure Prediction

, 2021
Over the past few decades, advances in computing power and the continued development of efficient modelling techniques, capable of providing chemical accuracy, have made in silico crystal structure prediction (CSP) a reality. Armed with this powerful technique, it is now possible to explore the energy landscapes of unknown systems and predict stable ...
openaire   +1 more source

Microstructural Evolution and Vacancy Defect Formation in Mn–Mo–Ni RPV Steel Under Low Cycle Fatigue: Insights From EBSD and PALS

Advanced Engineering Materials, EarlyView.
Low‐cycle fatigue damage in Mn–Mo–Ni reactor pressure vessel steel is examined using a combined electron backscatter diffraction and positron annihilation lifetime spectroscopy approach. The study correlates texture evolution, dislocation substructure development, and vacancy‐type defect formation across uniform, necked, and fracture regions, providing
Apu Sarkar, Dhanadeep Dutta, G. Bharat Reddy   +2 more
wiley   +1 more source

SCXRD, CSP-NMRX and microED in the quest for three elusive polymorphs of meloxicam

IUCrJ
Crystal structure determination is a crucial aspect of almost every branch of the chemical sciences, bringing us closer to understanding crystallization, polymorphism, phase transitions, and the relationship between a structure and its physicochemical ...
Agata Jeziorna, Maura Malinska, Isaac Sugden, Piotr Paluch, Rafał Dolot, Marta K. Dudek   +5 more
doaj   +1 more source

Observation of the Kibble-Zurek scaling law for defect formation in ion crystals

, 2013
Traversal of a symmetry-breaking phase transition at a finite rate can lead to causallyseparated regions with incompatible symmetries and the formation of defects at their boundaries.
Dawkins, S. T., Degünther, C., Jacob, G., Nigmatullin, R., Plenio, M. B., Poschinger, U. G., Retzker, A., Roßnagel, J., Schmidt-Kaler, F., Singer, K., Ulm, S.   +10 more
core   +1 more source

Thermoelectric Modules Incorporating MgAgSb and Mg3(Sb,Bi)2 Synthesized Using a Melting Method

Advanced Engineering Materials, EarlyView.
A scalable synthesis method for a thermoelectric material of MgAgSb is established. A thermoelectric power module of MgAgSb/Mg3(Sb,Bi)2 is fabricated, showing the conversion efficiency of 7.4% at ΔT = 315 K. The performance is comparable to conventional Bi2Te3 modules when they are operated with an air‐cooled heat exchanger.
Kazuo Nagase, Hironori Ohshima, Kunihiro Kihou, Haruno Kunioka, Ushin Anazawa, Ryosuke Sakagami, Yosuke Goto, Masayuki Murata, Chul‐Ho Lee   +8 more
wiley   +1 more source

Exploring Dipolar Dynamics and Ionic Transport in Metal‐Organic Frameworks: Experimental and Theoretical Insights

Advanced Functional Materials, EarlyView.
In this study, the interplay of dipolar dynamics and ionic charge transport in MOF compounds is investigated. Synthesizing the novel structure CFA‐25 with integrated freely rotating dipolar groups, local and macroscopic effects, including interactions with Cs cations are explored.
Ralph Freund, Arthur Schulz, Peter Lunkenheimer, Maryana Kraft, Thomas Bergler, Harald Oberhofer, Dirk Volkmer   +6 more
wiley   +1 more source

Progress of Machine Learning in Molecular Crystal Design and Crystallization Development

Engineering
Machine learning (ML) can optimize the research paradigm and shorten the time from discovery to application of novel functional materials, pharmaceuticals, and fine chemicals. Besides supporting material and drug design, ML is a potentially valuable tool
Shengzhe Jia, Yiming Ma, Yuechao Cao, Zhenguo Gao, Sohrab Rohani, Junbo Gong, Jingkang Wang   +6 more
doaj   +1 more source

Enhancing Optoelectronic Properties in Phthalocyanine‐Based SURMOFs: Synthesis of ABAB Linkers by Avoiding Statistical Condensation with Tailored Building Blocks

Advanced Functional Materials, EarlyView.
A novel phthalocyanine (PC)‐based metal–organic framework (MOFs) is synthesized using ditopic PC linkers obtained through regioselective statistical condensation. The resulting MOF exhibits significant improvements in electronic absorption, thereby enhancing the material's performance in light harvesting and energy conversion.
Lukas S. Langer, Mareen Stahlberger, Xiaojing Liu, Yi Luo, Niklas E. Häußermann, Puja Singhvi, Yidong Liu, Olaf Fuhr, Martin Nieger, Lars Heinke, Thomas Heine, Christof Wöll, Stefan Bräse   +12 more
wiley   +1 more source

Crystal structure prediction: are we there yet? [PDF]

Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2016
This contribution comments on the advances of the latest Crystal Structure Prediction blind test and the challenges still lying ahead.
openaire   +3 more sources

Unique Performance Considerations for Printable Organic Semiconductor and Perovskite Radiation Detectors: Toward Consensus on Best Practice Evaluation

Advanced Functional Materials, EarlyView.
A lack of standard approaches for testing and reporting the performance of metal halide perovskites and organic semiconductor radiation detectors has resulted in inconsistent interpretation of performance parameters, impeding progress in the field. This Perspective recommends key metrics and experimental details, which are suggested for reporting in ...
Jessie A. Posar, Matthew Large, Andrea Ciavatti, Laura Basiricò, Beatrice Fraboni, Paul J. Sellin, Attila J. Mozer, Marco Petasecca, Matthew J. Griffith   +8 more
wiley   +1 more source