Results 51 to 60 of about 89,902 (264)

Foundational Machine‐Learning Interatomic Potential for Simulating Chemically Complex Ni‐Based Superalloys

Advanced Engineering Materials, EarlyView.
We apply a foundational machine‐learning interatomic potential based on the graph atomic cluster expansion (GRACE) to simulate the commercial Ni‐based single‐crystal superalloy CMSX‐4. Hybrid Monte‐Carlo/molecular dynamics sampling resolves short‐range order in the γ phase and L12 sublattice occupancies in the γ’ phase and connects them to stacking ...
Aditya Vishwakarma, Sarath Menon, Fritz Körmann, Thomas Hammerschmidt, Ralf Drautz   +4 more
wiley   +1 more source

Enhancing Low‐Temperature Performance of Sodium‐Ion Batteries via Anion‐Solvent Interactions

Advanced Functional Materials, EarlyView.
DOL is introduced into electrolytes as a co‐solvent, increasing slat solubility, ion conductivity, and the de‐solvent process, and forming an anion‐rich solvent shell due to its high interaction with anion. With the above virtues, the batteries using this electrolyte exhibit excellent cycling stability at low temperatures. Abstract Sodium‐ion batteries
Cheng Zheng, Qian Yao, Yanan Sun, Hongyu Lv, Zhongchao Bai, Guoliang Zhang, Nana Wang, Jian Yang   +7 more
wiley   +1 more source

Theoretical and experimental investigation of magnetotransport in iron chalcogenides

Science and Technology of Advanced Materials, 2012
We explore the electronic, transport and thermoelectric properties of Fe1+ySexTe1−x compounds to clarify the mechanisms of superconductivity in Fe-based compounds.
Federico Caglieris, Fabio Ricci, Gianrico Lamura, Albert Martinelli, A Palenzona, Ilaria Pallecchi, Alberto Sala, Gianni Profeta and Marina Putti
doaj   +1 more source

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

Predicting electronic structures at any length scale with machine learning

npj Computational Materials, 2023
The properties of electrons in matter are of fundamental importance. They give rise to virtually all material properties and determine the physics at play in objects ranging from semiconductor devices to the interior of giant gas planets.
Lenz Fiedler, Normand A. Modine, Steve Schmerler, Dayton J. Vogel, Gabriel A. Popoola, Aidan P. Thompson, Sivasankaran Rajamanickam, Attila Cangi   +7 more
doaj   +1 more source

Calculations of Mössbauer parameters in solids by DFT bandstructure calculations

Journal of Physics: Conference Series, 2010
A short introduction to periodic bandstructure methods suitable for the calculation of Mossbauer parameters is presented. These methods are based on density functional theory (because we want to treat big and complicated systems) and must be accurate not only in the bonding region (like pseudopotential approaches), but also near the atomic nuclei since
openaire   +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

CO₂@C₈₄: DFT Calculations of Structure and Energetics

Inorganics
Encapsulations of carbon dioxide into D2(22)-C84 and D2d(23)-C84 fullerenes are evaluated. The encapsulation energy is computed with the DFT M06-2X/6-31+G* approach corrected for the basis set superposition error evaluated by the counterpoise method. The
Zdeněk Slanina, Filip Uhlík, Takeshi Akasaka, Xing Lu, Ludwik Adamowicz   +4 more
doaj   +1 more source

Phase Stability in U-6Nb Alloy Doped with Ti from the First Principles Theory

Applied Sciences, 2020
First-principles calculations within the density-functional-theory (DFT) approach are conducted in order to explore and explain the effect of small amounts of titanium on phase stability in the U-6Nb alloy.
Alexander Landa, Per Söderlind, Amanda Wu   +2 more
doaj   +1 more source

DFT CALCULATION OF THE STRUCTURE OF COPPER COMPLEXES

Вестник Тверского государственного университета. Серия: Химия, 2022
DFT расчёт структуры комплексов меди (II) c лигандами различной химической природы (ацетат-анион, хлорид-анион, N,N- диэтилэтилендиамин) проведён с использованием базисов LACV3P**++, LACVP**++, def2-SVPD и гибридных функционалов B3LYP-D3, M05-2XD3, M06-D3, M06-2X-D3, M08-HX, PW6B95-D3.
openaire   +1 more source