Results 161 to 170 of about 635,053 (267)

Fast Molecular Crystal Structure Prediction Using Sampling by Analogy to Previously Predicted Landscapes. [PDF]

J Chem Theory Comput
Martin J, Day GM.
europepmc   +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

Crystal Structure Prediction for Aprotic Ionic Liquids - Searching for the Unknown. [PDF]

Cryst Growth Des
Touš P, Day GM, Červinka C.
europepmc   +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

Crystal Structure of Periplasmic Domain of YejM from <i>Klebsiella pneumoniae</i>. [PDF]

J Microbiol Biotechnol
Jung KH, Ha HJ, Son M, Park HH.
europepmc   +1 more source

Grain Refinement During Severe Plastic Deformation and Similitude of Subgrain Formation: A Molecular Dynamics Study

Advanced Engineering Materials, EarlyView.
Molecular dynamics is used to investigate structure refinement during severe plastic deformation. The results show similitude with experimental data. Molecular dynamics simulations of severe plastic deformation of monocrystalline and polycrystalline samples by multiaxial compression of aluminum are carried out.
Roberto B. Figueiredo
wiley   +1 more source

Crystal structure and Hirshfeld surface analysis of hydro-nium 3,5-di-carb-oxy-benzene-sulfonate trihydrate. [PDF]

Acta Crystallogr E Crystallogr Commun
Inui K, Kashiwagi Y, Mitsuru T.
europepmc   +1 more source

Triple Junctions as Dislocation‐Like Defects: The Role of Grain Boundary Crystallography Revealed by Experiment and Atomistic Simulation

Advanced Engineering Materials, EarlyView.
Grain boundary triple junctions are an essential ingredient of the microstructure of polycrystalline materials. In this study, a triple junction is observed using atomic‐resolution scanning transmission electron microscopy and characterized. Computer simulations reveal that the junction has a dislocation character that is determined by the joining ...
Tobias Brink, Saba Saood, Peter Schweizer, Jörg Neugebauer, Gerhard Dehm   +4 more
wiley   +1 more source

Crystal structure of endo-β-N-acetylglucosaminidase HSα. [PDF]

Acta Crystallogr F Struct Biol Commun
Kurauchi I, Okura K, Hosokawa C, Ito K, Miyahara I.   +4 more
europepmc   +1 more source

Microstructure, Thermal Transport, and Dry‐Sliding Tribology of Powder‐Metallurgy Al7075 Composites Reinforced With Sol–Gel‐Derived ZnO–rGO Hybrid Nanoparticles

Advanced Engineering Materials, EarlyView.
Sol–gel‐derived ZnO–rGO hybrid nanoparticles enable Al7075 powder‐metallurgy composites to achieve concurrent gains in hardness and thermal conductivity while markedly lowering friction and wear. The hybrid architecture couples ZnO‐based load support with rGO‐assisted lamellar sliding and heat spreading, revealing a promising route toward lightweight ...
Bunyamin Aksakal, Cevher Kursat Macit, Merve Ayık, Hakan Tutumlu   +3 more
wiley   +1 more source