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Theoretical and experimental advances in high-pressure behaviors of nanoparticles
Using compressive mechanical forces, such as pressure, to induce crystallographic phase
transitions and mesostructural changes while modulating material properties in …
transitions and mesostructural changes while modulating material properties in …
Molecular dynamics simulation of the shock response of materials: A tutorial
The aim of this Tutorial is to help new researchers understand how to perform molecular
dynamics (MD) simulations of the shock response of materials and to provide a brief …
dynamics (MD) simulations of the shock response of materials and to provide a brief …
LAMMPS-a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales
Since the classical molecular dynamics simulator LAMMPS was released as an open source
code in 2004, it has become a widely-used tool for particle-based modeling of materials at …
code in 2004, it has become a widely-used tool for particle-based modeling of materials at …
Shock-induced plasticity in tantalum single crystals: Interatomic potentials and large-scale molecular-dynamics simulations
We report on large-scale nonequilibrium molecular dynamics simulations of shock wave
compression in tantalum single crystals. Two new embedded atom method interatomic …
compression in tantalum single crystals. Two new embedded atom method interatomic …
Thermal decomposition of RDX from reactive molecular dynamics
A molecular level understanding of condensed-matter chemistry is a central problem in
many areas of chemistry and materials science. Despite the enormous experimental and …
many areas of chemistry and materials science. Despite the enormous experimental and …
First-principles and classical molecular dynamics simulation of shocked polymers
Density functional theory (DFT) molecular dynamics (MD) and classical MD simulations of
the principal shock Hugoniot are presented for two hydrocarbon polymers, polyethylene …
the principal shock Hugoniot are presented for two hydrocarbon polymers, polyethylene …
High explosive ignition through chemically activated nanoscale shear bands
Shock initiation and detonation of high explosives is considered to be controlled through hot
spots, which are local regions of elevated temperature that accelerate chemical reactions …
spots, which are local regions of elevated temperature that accelerate chemical reactions …
Atomistic simulations of shock-induced transformations and their orientation dependence in bcc Fe single crystals
By multimillion-atom classical molecular dynamics simulations employing an embedded
atom method potential, we investigate shock-induced phase transformations in body …
atom method potential, we investigate shock-induced phase transformations in body …
Multiscale modeling of shock wave localization in porous energetic material
Shock wave interactions with defects, such as pores, are known to play a key role in the
chemical initiation of energetic materials. The shock response of hexanitrostilbene is studied …
chemical initiation of energetic materials. The shock response of hexanitrostilbene is studied …
Shock-induced amorphization in silicon carbide
While silicon carbide (SiC) has been predicted to undergo pressure-induced amorphization,
the microstructural evidence of such a drastic phase change is absent as its brittleness …
the microstructural evidence of such a drastic phase change is absent as its brittleness …