Results 251 to 260 of about 25,810,607 (294)

Cryogenic Deformation Behavior of TiAl and Insights Into Embrittlement After High‐Temperature Exposure Combined With Secondary Ion Mass Spectroscopy of Near Surface Chemistry

Advanced Engineering Materials, EarlyView.
Near‐surface deuterium enrichment profiles for different microstructural types of TiAl after exposure at 700 °C in a heavy water‐containing environment. The deuterium levels are significantly higher than expected from natural occurrence, indicating that the heavy water dissociated during the exposure treatment and entered the specimens.
Jonathan D. H. Paul, Alexander Welle, Dirk Matthiessen, Michael Oehring, Fritz Appel, Florian Pyczak   +5 more
wiley   +1 more source

3D‐Printed Titanium Gyroid Scaffold Structure Integrated With Tough Hybrid Materials for Cartilage Replacement

Advanced Engineering Materials, EarlyView.
This study proposes a potential device design for joint cartilage replacement. Silica‐polytetrahydrofuran (SiO2‐PolyTHF) hybrids with customizable mechanical properties were developed to mimic the characteristics of a natural meniscus. These were synthesized through a two‐pot sol–gel hybrid process.
Yu‐Chien Lin, Gloria R. Young, Francesca Tallia, Reece N. Oosterbeek, Shaaz Ghouse, Edward Spiers, Nupur Kohli, Tom Briggs, Marc Masen, Siwei Li, Ren‐Jei Chung, Jonathan R. T. Jeffers, Julian R. Jones   +12 more
wiley   +1 more source

The Role of Ultra‐Thin Passive Films and Organic Adsorbates on Aluminum Chips for a Friction‐Induced Solid‐State Recycling Process

Advanced Engineering Materials, EarlyView.
Despite benefits to storage stability and handleability of aluminum scrap, octadecyl phosphonic acid (ODPA) SAMs reduce the tensile strength of wires produced using friction‐induced recycling. Etching and methyl diphosphonic acid (MDPA) coatings, however, have little effect.
Timothy D. Goller, Steffen Gabsa, Werner Homberg, Guido Grundmeier   +3 more
wiley   +1 more source

Elastic–Plastic Modeling and Experimental Characterization of Granular Jamming Actuators

Advanced Engineering Materials, EarlyView.
Granular jamming enables rapid switching between soft and rigid mechanical states. Here, a reduced‐order elastic‐perfectly‐plastic beam framework captures pressure‐dependent loading, unloading, residual deformation, and hysteresis in jammed beams, while matching three‐point bending experiments across materials and geometries. The framework links design
Saheli Patel, Prashant K. Purohit, Jordan R. Raney   +2 more
wiley   +1 more source

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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

Memory in Time-Dependent Density Functional Theory

Physical Review Letters, 2002
Exact time-dependent density functionals remember both the entire history of the density and the initial wave function. We show that the two effects are intimately related, and all history dependence can be written as initial-state dependence, including that of the exchange-correlation kernel.
Neepa T, Maitra, Kieron, Burke, Chris, Woodward   +2 more
openaire   +2 more sources

Pseudospectral time-dependent density functional theory

The Journal of Chemical Physics, 2008
Time-dependent density functional theory (TDDFT) is implemented within the Tamm-Dancoff approximation (TDA) using a pseudospectral approach to evaluate two-electron repulsion integrals. The pseudospectral approximation uses a split representation with both spectral basis functions and a physical space grid to achieve a reduction in the scaling behavior
Chaehyuk, Ko, David K, Malick, Dale A, Braden, Richard A, Friesner, Todd J, Martínez   +4 more
openaire   +2 more sources

Excitons in Time-Dependent Density-Functional Theory

2014
This chapter gives an overview of the description of the optical and dielectric properties of bulk insulators and semiconductors in time-dependent density-functional theory (TDDFT), with an emphasis on excitons. We review the linear-response formalism for periodic solids, discuss excitonic exchange-correlation kernels, calculate exciton binding ...
Carsten A, Ullrich, Zeng-hui, Yang
openaire   +2 more sources

Derivative Discontinuities in Time-Dependent Density-Functional Theory

Physical Review Letters, 2005
Based on the Runge-Gross theorem for ensembles we investigate the influence of particle-number-changes on the exchange-correlation potential in time-dependent density-functional theory. We show that the potential changes discontinuously when the particle number crosses an integer value.
Mundt, M., Kümmel, S.
openaire   +3 more sources