Results 111 to 120 of about 649,054 (286)

First‐Principles Modeling of Solid Solution Softening and Hardening Effects in Al–Mg–Zr–Si Aluminum Alloys

Advanced Engineering Materials, EarlyView.
The role of various alloying elements in face‐centered cubic aluminum on the barrier of a Shockley partial dislocation during its motion is presented. The study aims to understand how alloying atoms such as Mg, Si, and Zr affect the energy landscape for dislocation motion, thus influencing the solid solution hardening and softening in aluminum, which ...
Inna Plyushchay, Zhengqing Wei, Nebahat Bulut, Sibylle Gemming   +3 more
wiley   +1 more source

Computational Inorganic and Analytical Chemistry

CHIMIA, 1994
Our research activity in computational chemistry at the university of Fribourg is briefly presented including topics like: Electronic structure calculation of coordination compounds, density functional theory, multiplet structure calculation ...
Claude Daul
doaj   +2 more sources

Computational chemistry-assisted design of hydrazine-based fluorescent molecular rotor for viscosity sensors. [PDF]

Smart Mol, 2023
Dong M, Wang D, Yang J, Sun P, Ding W, Yang J, Yan J, Chi W.   +7 more
europepmc   +1 more source

A Simulative Approach for the Prediction of Mesoscale Residual Stress Fields in Solution‐Strengthened Ferritic Ductile Iron

Advanced Engineering Materials, EarlyView.
This study presents a 3D representative volume element‐based simulation approach to predict mesoscopic residual stress and strain fields in silicon solid solution‐strengthened ductile cast iron. By modeling phase transformation kinetics with an enhanced Johnson–Mehl–Avrami–Kolmogorov model, the effects of varying cooling rates on residual stresses are ...
Lutz Horbach, Oliver Schenk, Valérian Iss, Ali Rajaei, Jiali Zhang, Felix Weber, Christoph Broeckmann   +6 more
wiley   +1 more source

Influence of Heat Treatment on Microstructure and Mechanical Properties at Elevated Temperatures of Nonweldable Ni‐Based Alloy Printed by Fused Filament Fabrication

Advanced Engineering Materials, EarlyView.
The fused filament‐fabricated MAR‐M247 alloy without hot isostatic pressing shows the lowest porosity of 4%. Heat treatment at 1220 °C produces coarse precipitates and carbides. Specimens heat‐treated at 1220 °C exhibit higher tensile strength (683 MPa) and elongation (10%) at room temperature.
Haneen Daoud, Ying Zheng, Agata Kulig, Natalja Agarkov, Esma Mese, Wolfgang Hofmann, Peter Würtele, Uwe Glatzel   +7 more
wiley   +1 more source

The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry. [PDF]

J Chem Theory Comput, 2023
Li Manni G, Fdez Galván I, Alavi A, Aleotti F, Aquilante F, Autschbach J, Avagliano D, Baiardi A, Bao JJ, Battaglia S, Birnoschi L, Blanco-González A, Bokarev SI, Broer R, Cacciari R, Calio PB, Carlson RK, Carvalho Couto R, Cerdán L, Chibotaru LF, Chilton NF, Church JR, Conti I, Coriani S, Cuéllar-Zuquin J, Daoud RE, Dattani N, Decleva P, de Graaf C, Delcey MG, De Vico L, Dobrautz W, Dong SS, Feng R, Ferré N, Filatov Gulak M, Gagliardi L, Garavelli M, González L, Guan Y, Guo M, Hennefarth MR, Hermes MR, Hoyer CE, Huix-Rotllant M, Jaiswal VK, Kaiser A, Kaliakin DS, Khamesian M, King DS, Kochetov V, Krośnicki M, Kumaar AA, Larsson ED, Lehtola S, Lepetit MB, Lischka H, López Ríos P, Lundberg M, Ma D, Mai S, Marquetand P, Merritt ICD, Montorsi F, Mörchen M, Nenov A, Nguyen VHA, Nishimoto Y, Oakley MS, Olivucci M, Oppel M, Padula D, Pandharkar R, Phung QM, Plasser F, Raggi G, Rebolini E, Reiher M, Rivalta I, Roca-Sanjuán D, Romig T, Safari AA, Sánchez-Mansilla A, Sand AM, Schapiro I, Scott TR, Segarra-Martí J, Segatta F, Sergentu DC, Sharma P, Shepard R, Shu Y, Staab JK, Straatsma TP, Sørensen LK, Tenorio BNC, Truhlar DG, Ungur L, Vacher M, Veryazov V, Voß TA, Weser O, Wu D, Yang X, Yarkony D, Zhou C, Zobel JP, Lindh R.   +107 more
europepmc   +1 more source

The Parser Converter Loader: An Implementation of the Computational Chemistry Output Language (CCOL)

, 2000
Donald Abel
openalex   +2 more sources

Elucidation of chemical phenomena by means of computational chemistry [PDF]

, 2005
Stanislav Ivan
openalex   +1 more source

Laser Metal Deposited Ti4822 Hollow Pipe: Experimental and Computational Modelling Study

Advanced Engineering Materials, EarlyView.
Laser metal deposition (LMD) of a crack‐free built Ti4822 alloys is challenging. This article reports outstanding characteristics of a hollow pipe that is built with LMD technology when a predicted, nontransformation substrate temperature of 800 °C is used.
Sadiq A. Raji, Monnamme Tlotleng, Samuel Skhosane, Lehlogonolo R. Kanyane, Abimbola P. I. Popoola, Sisa L. Pityana   +5 more
wiley   +1 more source

Magnetoactive Metamaterials: A State‐of‐the‐Art Review

Advanced Engineering Materials, EarlyView.
Magnetoactive metamaterials combine magnetoactive composites with architected metastructures to enable contactless, tunable control of mechanical, acoustic, and elastic properties. This review highlights recent advances in their design, fabrication, and applications in soft robotics, biomedical devices, and adaptive structures and outlines future ...
Seyyedmohammad Aghamiri, Ramin Sedaghati
wiley   +1 more source