Results 101 to 110 of about 22,598 (262)

Atomistic Simulation of the Ion-Assisted Deposition of Silicon Dioxide Thin Films. [PDF]

Nanomaterials (Basel), 2022
Grigoriev FV, Sulimov VB, Tikhonravov AV.   +2 more
europepmc   +1 more source

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

Effect of Al segregation on dislocation transmutation across {101¯2} twin boundaries in Mg: An atomistic simulation study

Journal of Magnesium and Alloys
Atomistic simulations were adopted to study the solute segregation effect on dislocation transmutation across the {101¯2} twin boundaries in magnesium.
Lang Liu, Xuan Luo, Konstantinos Papadikis, Yunchang Xin, Qing Liu   +4 more
doaj   +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

Atomistic simulation of protein evolution reveals sequence covariation and time-dependent fluctuations of site-specific substitution rates. [PDF]

PLoS Comput Biol, 2023
Norn C, André I.
europepmc   +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

Study on the Hydrogen Embrittlement of Nanograined Materials with Different Grain Sizes by Atomistic Simulation. [PDF]

Materials (Basel), 2022
Li J, Wu Z, Wang F, Zhang L, Zhou C, Lu C, Teng L, Lin Q.   +7 more
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

Atomistic Simulation of Water Incorporation and Mobility in Bombyx mori Silk Fibroin. [PDF]

ACS Omega, 2021
Haskew MJ, Deacon B, Yong CW, Hardy JG, Murphy ST.   +4 more
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