Atomistic/continuum simulation of interfacial fracture part I: Atomistic simulation
Acta Mechanica Sinica/Lixue Xuebao, 1994 The phenomenon of interfacial fracture, as manifested by atomistic cleavage, debonding and dislocation emission provides a challenge for combined atomistic-continuum analysis.
Honglai Tan
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Atomistic Simulation of Physical Vapor Deposition of Optical Thin Films. [PDF]
Nanomaterials (Basel), 2023 A review of the methods and results of atomistic modeling of the deposition of thin optical films and a calculation of their characteristics is presented.
Grigoriev FV, Sulimov VB.
europepmc +2 more sources
Atomistic Models and Molecular Dynamics [PDF]
, 2006 Here we show how atomistic computer simulation can help experiment unravel the rich structuralcomplexity of oxide nanomaterials and, ultimately, aid the fabrication of nanomaterials withimproved, tuneable or indeed new properties.
Sayle, Thi X. T. +5 more
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Atomistic-to-continuum coupling approximation of a one-dimensional toy model for density functional theory [PDF]
, 2013 We consider an atomistic model defined through an interaction field satisfying a variational principle and which can therefore be considered a toy model of (orbital-free) density functional theory.
Langwallner, Bernhard +2 more
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A priori error analysis of two force-based atomistic/continuum models of a periodic chain [PDF]
, 2011 The force-based quasicontinuum (QCF) approximation is a non-conservative atomistic/continuum hybrid model for the simulation of defects in crystals. We present an a priori error analysis of the QCF method, applied to a one-dimensional periodic chain ...
Makridakis , C. +9 more
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The spectrum of the force-based quasicontinuum operator for a homogeneous periodic chain [PDF]
, 2012 We show under general conditions that the linearized force-based quasicontinuum (QCF) operator has a real, positive spectrum. The spectrum is identical to that of the quasinonlocal quasicontinuum (QNL) operator in the case of second-neighbor interactions.
Ortner, C. +4 more
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Analysis of an energy-based atomistic/continuum approximation of a vacancy in the 2D triangular lattice [PDF]
, 2013 We present an a priori error analysis of a practical energy based atomistic/continuum coupling method (A. V. Shapeev, Multiscale Model. Simul., 9(3):905-932, 2011) in two dimensions, for finite-range pair-potential interactions, in the presence of ...
Ortner, C. +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
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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
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A Laplacian-based algorithm for non-isothermal atomistic-continuum hybrid simulation of micro and nano-flows [PDF]
, 2013 We propose a new hybrid algorithm for incompressible micro and nanoflows that applies to non-isothermal steady-state flows and does not require the calculation of the Irving–Kirkwood stress tensor or heat flux vector.
Reese, Jason M. +6 more
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