Energy and force transition between atoms and continuum in quasicontinuum method

2014 ◽  
Vol 7 (1) ◽  
pp. 543-561 ◽  
Author(s):  
Shu-Wei Chang ◽  
Ying-Pao Liao ◽  
Chang-Wei Huang ◽  
Chuin-Shan Chen
Keyword(s):  
Quasicontinuum Method

EFFECT OF INITIAL CONTACT LOCATION ON MULTIASPERITY NANOCONTACT: QUASICONTINUUM SIMULATION

NANO ◽  
2014 ◽  
Vol 09 (01) ◽  
pp. 1450004
Author(s):  
WU-GUI JIANG ◽  
SHUANG XU ◽  
ZHENG-WEI WANG
Keyword(s):  
Contact Process ◽  
Copper Substrate ◽  
Wave Crest ◽  
Initial Contact ◽  
Displacement Curve ◽  
Quasicontinuum Method ◽  
Contact Stage ◽  
Wave Trough ◽  
Contact Models ◽  
Microscopic Deformation

Two nanocontact models with different initial contact locations are built to simulate the process of the multiasperity nanocontact for investigating the effect of initial contact location on the nanocontact process by using the quasicontinuum method. The indenter is initially located on the top of the middle wave crest (MWC) of the substrate and the top of the wave trough on the left side (LWT) of the substrate, respectively. The microscopic deformation mechanism, the load–displacement curve and the nanohardness–displacement curve are examined. It is found that the deformation mechanisms in the two multiasperity contact models are different. During the initial contact stage, in the MWC model, the twinning deformation dominates the whole contact process, while in the LMT model many Lomer-Cottrell locks are generated in the copper substrate, which inhibits the occurrence of twinning deformation.

scholarly journals MOLECULAR STATICS SIMULATION OF NANOINDENTATION USING ADAPTIVE QUASICONTINUUM METHOD

2018 ◽  
Vol 15 ◽  
pp. 57-62
Author(s):  
Karel Mikeš ◽  
Ondřej Rokoš ◽  
Ron H. J. Peerlings
Keyword(s):  
Adaptive Mesh Refinement ◽  
Deformation Gradient ◽  
Hexagonal Lattice ◽  
Computational Cost ◽  
Adaptive Mesh ◽  
Nanoindentation Test ◽  
Atomistic Model ◽  
Molecular Statics ◽  
Quasicontinuum Method ◽  
Local Lattice

In this work, molecular statics is used to model a nanoindentation test on a two-dimensional hexagonal lattice. To this end, the QuasiContinuum (QC) method with adaptive propagation of the fully resolved domain is used to reduce the computational cost required by the full atomistic model. Three different adaptive mesh refinement criteria are introduced and tested, based on: (i) the Zienkiewicz–Zhu criterion (used for the deformation gradient), (ii) local atoms’ site energy, and (iii) local lattice disregistry. Accuracy and efficiency of individual refinement schemes are compared against the full atomistic model and obtained results are discussed.

scholarly journals Microstructure Evolution during Nanoindentation by the Quasicontinuum Method

PAMM ◽  
2013 ◽  
Vol 13 (1) ◽  
pp. 553-556 ◽  
Author(s):  
Jeffrey S. Amelang ◽  
Gabriela N. Venturini ◽  
Dennis M. Kochmann
Keyword(s):  
Microstructure Evolution ◽  
Quasicontinuum Method

Generalized Quasicontinuum Approach to Atomistic-Continuum Modeling of Complex Oxides

2003 ◽  
Vol 778 ◽  
Author(s):  
Anter El-Azab ◽  
Harold Trease
Keyword(s):  
Structural Relaxation ◽  
Periodic Boundary ◽  
Complex Oxides ◽  
Periodic Boundary Conditions ◽  
Ionic Crystals ◽  
Continuum Modeling ◽  
Quasicontinuum Method ◽  
Atomic Interactions ◽  
Crystal Space ◽  
Oxide Crystals

AbstractA formalism of the quasicontinuum method suitable for atomistic-continuum modeling of oxide crystals is presented. Multiple interacting quasicontinua, one per sublattice, which overlap in the physical crystal space, are used to model the oxide crystals. The method is implemented with the shell model for atomic interactions in ionic crystals, along with the Wolf's method for treating the long-range forces. Results are presented for the structural relaxation of strained and unstrained Fe2O3 crystal under periodic boundary conditions.

The interaction between dislocation and grain boundary by the quasicontinuum method

2004 ◽  
Vol 2004.17 (0) ◽  
pp. 133-134
Author(s):  
Tomotsugu SHIMOKAWA ◽  
Toshiyasu KINARI ◽  
Sukenori SHINTAKU
Keyword(s):  
Grain Boundary ◽  
Quasicontinuum Method
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