Results 211 to 220 of about 124,317 (258)

Precipitation Simulations of the O‐Phase in Ti2AlNb Alloys Processed by Laser Powder Bed Fusion

Advanced Engineering Materials, EarlyView.
Simulated and experimental evolution of the O‐phase volume fraction during postprocessing of a Ti‐21Al‐25Nb (at.%) alloy processed by laser powder bed fusion. With results of sensitivity to input parameters from a thorough and quantified analysis, the interfacial energy matrix/precipitate is the most relevant input parameter for the simulation of the O‐
Silvana Tumminello, Joachim Gussone, Suzana G. Fries, Marcus Rackel, Andreas Stark, Norbert Schell, Jan Haubrich, Guillermo Requena   +7 more
wiley   +1 more source

Modeling Dislocation Cutting of γ′ Precipitates in Ni‐Base Superalloys: Linking Atomistic and Dislocation Dynamics Simulations

Advanced Engineering Materials, EarlyView.
Dislocation cutting of γ′ precipitates in Ni‐based superalloys is investigated by linking atomistic simulations with discrete dislocation dynamics. The critical cutting stress is shown to be governed by the antiphase boundary energy, while line tension effects promote edge‐preferred cutting.
Frédéric Houllé, Siwen Gao, Marc Fivel, Anxin Ma, Daria Smirnova, Sriram Anand, Arun Prakash, Julien Guénolé, Alexander Hartmaier, Erik Bitzek   +9 more
wiley   +1 more source

Machine Learning‐Supported Analysis for Predicting and Visualizing Nonlinear Relationships Between Material Properties in Electroplated Chromium Layers

Advanced Engineering Materials, EarlyView.
This study applies machine learning regression to predict chromium layer thickness in decorative trivalent chromium electroplating, using 441 experiments from laboratory‐scale (1L) and pilot‐scale (14L) setups. Tree‐based models, particularly CatBoost, outperformed linear regression by capturing nonlinear parameter interactions (R2$R^2$ up to 0.77 ...
Christoph Baumer, Christopher Mai, Luca Eisentraut, Andreas Bund, Ricardo Buettner   +4 more
wiley   +1 more source

Comparison of Triply Periodic Minimal Surface Energy Absorbers Under Uniaxial Compressive Loading

Advanced Engineering Materials, EarlyView.
This study investigates LCD 3D printed Triply Periodic Minimal Surface (TPMS) structures as mechanical energy absorbers. By comparing various base designs and layered combinations under uniaxial compression, it identifies that a Diamond‐Gyroid sandwich structure offers superior performance.
Sergej Grednev, Noah‐Lean Roschlaub, Anne Jung   +2 more
wiley   +1 more source

Hybrid Metal–Carbon Ink for Printed Stretchable Temperature Sensors

Advanced Engineering Materials, EarlyView.
We prepare conductive inks for temperature sensing with silver flakes and carbon or graphite flakes in a silicone elastomer matrix. Silver dominates the temperature‐dependent conductivity, while the carbon filler network ensures the stability of the conductive pathways and retains function under strain.
Makara Lay, Xue Bai, Thomas Kister, Tobias Kraus   +3 more
wiley   +1 more source

Additive Manufacturing of Alumina‐Reinforced Elastomers

Advanced Engineering Materials, EarlyView.
Vat‐photopolymerized elastomers reinforced with platelet‐shaped alumina exhibited preferential orientation, reduced porosity, and significantly enhanced mechanical performance. A 3 wt% platelet loading increased tensile strength from 12.4 to 45.7 MPa, highlighting the critical role of filler morphology in elastomeric VPP composites.
Majid Barzegar Keyvani, Zongwen Fu, Robert Göstl, Hamed Shokri, Carmine Putignano, Gianluca Percoco, Bilal Gökce   +6 more
wiley   +1 more source

Elastic Properties and Thermal Expansion Behavior of a Polycrystalline VMnFeCoNi High‐Entropy Alloy

Advanced Engineering Materials, EarlyView.
The high‐entropy alloy (HEA) V20Mn20Fe20Co20Ni20 (composition in at.%) can be made single‐phase face‐centered cubic (FCC) when annealed above 1338 K followed by water quenching. In this state, the alloy exhibits the greatest strength‐ductility combination of any quinary single‐phase FCC HEA.
Guillaume Laplanche, Marie Münchhalfen, Aditya Srinivasan Tirunilai, Jürgen Schreuer   +3 more
wiley   +1 more source

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Ultrasoft pseudopotentials in time-dependent density-functional theory

Journal of Chemical Physics, 2007
We describe an efficient formulation allowing the use of ultrasoft pseudopotentials (USPPs) in plane wave based time-dependent density-functional theory. The practical steps required to implement USPP functionality within real time propagation schemes and linear-response schemes based on Lanczos algorithms are provided.
Ralph Gebauer
exaly   +4 more sources

TIME-DEPENDENT DENSITY FUNCTIONAL THEORY

Annual Review of Physical Chemistry, 2003
▪ Abstract  Time-dependent density functional theory (TDDFT) can be viewed as an exact reformulation of time-dependent quantum mechanics, where the fundamental variable is no longer the many-body wave function but the density. This time-dependent density is determined by solving an auxiliary set of noninteracting Schrödinger equations, the Kohn-Sham ...
M A L, Marques, E K U, Gross
openaire   +2 more sources

Relativistic time-dependent density functional theories

Chemical Society Reviews, 2018
The foundations, formalisms, technicalities, and practicalities of relativistic time-dependent density functional theories (R-TD-DFT) for spinor excited states of molecular systems containing heavy elements are critically reviewed.
Wenjian Liu, Yunlong Xiao
openaire   +2 more sources