Results 121 to 130 of about 81,085 (254)

PiNNwall: Heterogeneous Electrode Models from Integrating Machine Learning and Atomistic Simulation. [PDF]

J Chem Theory Comput, 2023
Dufils T, Knijff L, Shao Y, Zhang C.
europepmc   +1 more source

Creep Properties and Deformation Mechanism of Additively Manufactured NiAl‐CrMo Composites

Advanced Engineering Materials, EarlyView.
Additively manufactured NiAl‐CrMo composites contain numerous interfaces and cell boundaries that control their creep response. At 700°C under high applied stress, creep is dominated by dislocation‐controlled power‐law mechanisms. At 800°C–900°C and lower stresses, creep is primarily diffusion‐controlled along cell boundaries.
Jan Vollhüter, Andreas Bezold, Johan Westraadt, Katharina Fiegl, Subham Chattoraj, Benjamin Wahlmann, Carolin Körner, Michael Mills, Mathias Göken, Steffen Neumeier   +9 more
wiley   +1 more source

Atomistic Simulation Informs Interface Engineering of Nanoscale LiCoO₂. [PDF]

Chem Mater, 2022
Dahl S, Aoki T, Banerjee A, Uberuaga BP, Castro RHR.   +4 more
europepmc   +1 more source

Workflow for Design of Experiments‐Based Modeling of Species Transport and Growth Kinetics in GaN Hydride Vapor Phase Epitaxy

Advanced Engineering Materials, EarlyView.
A novel workflow for investigating hydride vapor phase epitaxy for GaN bulk crystal growth is proposed. It combines Design of experiments (DoE) with physical simulations of mass transport and crystal growth kinetics, serving as an intermediate step between DoE and experiments.
J. Tomkovič, G. Lukin, H. Torkashvand, A. Kerschbaum, M. Müller, S. Besendörfer, J. Heitmann, J. Friedrich   +7 more
wiley   +1 more source

Copper Nanocrystallization in Anodic Oxide Films of Ti–Cu‐Based Bulk Metallic Glass and Its Effect on the Corrosion Resistance and Cytocompatibility

Advanced Engineering Materials, EarlyView.
Viktoriia Shtefan, Thorgund Nemec, Ute Hempel, Annett Gebert and coworkers demonstrate that anodic treatment of Ti–Cu‐based metallic glass in a nontoxic pyrophosphate electrolyte forms a protective bilayered Ti/Zr‐oxide film enriched with Cu nanocrystals.
Viktoriia Shtefan, Nora Fernández Navas, Thorgund Nemec, Ivan Kaban, Ute Hempel, Andrea Voss, Volker Hoffmann, Darius Pohl, Annett Gebert   +8 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

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

Evaluation of Plasticity and Creep Parameters From Tensile Stress–Strain Data for a Range of Strain Rates

Advanced Engineering Materials, EarlyView.
This plot compares experimental tensile stress–strain curves (with 4 different strain rates) and corresponding modelled curves (obtained using the optimised sets of Voce and Miller–Norton parameter values shown). The inferred M‐N values, characterizing the creep, are very similar to those obtained via conventional creep testing.
S. Ooi, R. P. Thompson, T. W. Clyne
wiley   +1 more source

Direct Metal Deposition of Graphene–Ti28Nb35.4Zr Matrix Composites With Enhanced Mechanical, Corrosion, and Biocompatibility Properties for Bone Implants

Advanced Engineering Materials, EarlyView.
Graphene nanoplatelet (0.1 wt.%) reinforcement significantly enhances the performance of β Ti‐28Nb‐35.4Zr alloy. Grain refinement, reduced water contact angle, and improved surface characteristics promote osteoblast adhesion and complete surface coverage after 7 days.
Khurram Munir, Jixing Lin, Yuncang Li, Li Zhu, Paul F. A. Wright, Cuie Wen   +5 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