Advanced Science, EarlyView.A novel strategy features gradient composition and stacking fault energy‐tuned (CoCrMn)100‐2xFexNix fabricated via in situ alloying additive manufacturing. This design circumvents cryogenic discontinuous plastic flow and hydrogen embrittlement of metallic materials under quasi‐static loading and hydrogen‐rich environment relevant to lunar polar ...
Renhao Wu +11 more
wiley +1 more source
Molecular dynamic modeling of the loading of an ultrathin aluminum plate on a silicon substrate
Вестник Самарского университета: Естественнонаучная серияIn this paper, a set of atomistic models of an ultrathin membrane made of monocrystalline aluminum on a silicon base with an ideal crystal structure is constructed within the framework of the methodology of molecular dynamics, based on which molecular ...
L. V. Stepanova, K. A. Mushankova
doaj +1 more source
ExaNeSt eXactLab Data Traffic produced by LAMMPS application
, 2017 <p>LAMMPS is a classical molecular dynamics code that models an ensemble of particles in a liquid, solid, or gaseous state. It can model atomic, polymeric, biological, metallic, granular, and coarse-grained systems using a variety of force fields ...
The eXactLab ExaNeSt Team (5366659) +1 more
core +1 more source
Advanced Science, EarlyView.Existing machine learning potentials remain limited in their ability to generalize across the broad chemical and structural variability of C–S–H. Here, a representative DFT‐labeled dataset is constructed through large‐scale model generation, redundancy‐controlled screening, first‐principles optimization, and targeted sampling of non‐equilibrium ...
Yunjian Li +4 more
wiley +1 more source
Simulation of the mechanical response of polycrystalline materials in the Atomsk package
Вестник Самарского университета: Естественнонаучная серияIn this work, the deformation behavior of polycrystalline copper with a face-centered cubic lattice under uniaxial tension was investigated using molecular dynamics.
L. A. Leopaeva
doaj +1 more source
LAMMPS input scripts for simulating archaeal division
, 2021 LAMMPS input scripts and associated files for dunning example code replicating the main simulations discussed in "Physical mechanisms of ESCRT-III-driven cell division" (Harker-Kirschneck et al, https://doi.org/10.1101/2021.03.23.436559).Also available ...
Andela Saric (6761414)
core +1 more source
Molecular Rectification: Mechanisms, Modulation Strategies, and Device Realization
Advanced Science, EarlyView.This review focuses on molecular rectification, from its fundamental mechanisms and modulation strategies to device realization. It summarizes the theoretical framework, modulation strategies, fabrication techniques, characterization methods, and modeling and simulation of molecular rectifiers, while discussing challenges and future directions for ...
Junnan Guo +8 more
wiley +1 more source
Free Energies of Reaction for Aqueous Glycine Condensation Chemistry at Extreme Temperatures
Geophysical Monograph Series, Page 271-283., 2020 This book is Open Access. A digital copy can be downloaded for free from Wiley Online Library.
Explores the behavior of carbon in minerals, melts, and fluids under extreme conditions
Carbon trapped in diamonds and carbonate-bearing rocks in subduction zones are examples of the continuing exchange of substantial carbon ...
Matthew Kroonblawd, Nir Goldman
wiley +1 more source
Protocols for translocation processes of flexible polymers through a pore using LAMMPS
STAR ProtocolsSummary: Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) is an open-source, powerful simulator with a customizable platform for extensive Langevin dynamics simulations.
Vrinda Garg +3 more
doaj +1 more source
Decoupling Stable Cyclic Deformation From Defect Accumulation in Metals
Advanced Science, EarlyView.Introducing amorphous nanoparticles into a metal matrix enables a cyclic deformation regime where strain hardening and defect accumulation are decoupled. These nanoparticles act as dislocation sinks and undergo reversible shear transformations, sustaining microstructural stability over millions of cycles.
Chenjun Ye +9 more
wiley +1 more source