Results 31 to 40 of about 2,903,061 (286)
Consistent temperature coupling with thermal fluctuations of smooth particle hydrodynamics and molecular dynamics. [PDF]
PLoS ONE, 2012 We propose a thermodynamically consistent and energy-conserving temperature coupling scheme between the atomistic and the continuum domain. The coupling scheme links the two domains using the DPDE (Dissipative Particle Dynamics at constant Energy ...
Georg C Ganzenmüller +2 more
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The role of the patch test in 2D atomistic-to-continuum coupling methods [PDF]
, 2011 For a general class of atomistic-to-continuum coupling methods, coupling multi-body interatomic potentials with a P1-finite element discretisation of Cauchy–Born nonlinear elasticity, this paper adresses the question whether patch test consistency (or ...
Christoph Ortner, Ortner, Christoph
core +1 more source
Lossless multi-scale constitutive elastic relations with artificial intelligence
npj Computational Materials, 2022 A seamless and lossless transition of the constitutive description of the elastic response of materials between atomic and continuum scales has been so far elusive. Here we show how this problem can be overcome by using artificial intelligence (AI).
Jaber Rezaei Mianroodi +4 more
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Simulation-Based Defect Engineering in “α-Spodumene”
ChemEngineering, 2021 Naturally occurring lithium-rich α-spodumene (α-LiAlSi2O6) is a technologically important mineral that has attracted considerable attention in ceramics, polymer industries, and rechargeable lithium ion batteries (LIBs).
Sivanujan Suthaharan +2 more
doaj +1 more source
Conformational Dependence of the First Hyperpolarizability of the Li@B10H14 in Solution
Liquids, 2023 Using the ASEC-FEG approach in combination with atomistic simulations, we performed geometry optimizations of a Cs conformer of the lithium decahydroborate (Li@B10H14) complex in chloroform and in water, which has been shown to be the most stable in the ...
Idney Brandão +4 more
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Atomistic-continuum hybrid analysis of dislocation behavior in spinodally decomposed Fe-Cr alloys
MATEC Web of Conferences, 2017 In this study, we first present the molecular dynamics (MD) simulation of dislocation behavior in a spinodally decomposed Fe-Cr alloy. The MD simulation is used for exploring the nature of the interaction between a dislocation and the spinodal ...
Takahashi Akiyuki, Kanazawa Motoyasu
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Defects, diffusion and dopants in Li8SnO6
Heliyon, 2021 Octalithium tin (IV) oxide (Li8SnO6) is an important electrode material considered for lithium ion batteries (LIBs) because of its high lithium content.
Navaratnarajah Kuganathan +3 more
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(In-)stability and stabilisation of QNL-type atomistic-to-continuum coupling methods [PDF]
, 2014 We study the stability of ghost force-free energy-based atomistic-to-continuum coupling methods. In 1D we essentially complete the theory by introducing a universally stable a/c coupling as well as a stabilisation mechanism for unstable coupling schemes.
A. V. Shapeev +5 more
core +1 more source
Atomistic Simulation of High-Density Uranium Fuels
Science and Technology of Nuclear Installations, 2011 We apply an atomistic modeling approach to deal with interfacial phenomena in high-density uranium fuels. The effects of Si, as additive to Al or as U-Mo-particles coating, on the behavior of the Al/U-Mo interface is modeled by using the Bozzolo-Ferrante-
Jorge Eduardo Garcés, Guillermo Bozzolo
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Parallel atomistic simulations [PDF]
Computer Physics Communications, 2000 zbMATH Open Web Interface contents unavailable due to conflicting licenses.
openaire +2 more sources