Green's function molecular dynamics: Including finite heights, shear, and body fields

S. Parayil Venugopalan; Lucia Nicola; Martin H. Müser

doi:10.1088/1361-651X/aa606b

Green's function molecular dynamics: Including finite heights, shear, and body fields

S. Parayil Venugopalan, Lucia Nicola, Martin H. Müser

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Abstract

The Green's function molecular dynamics (GFMD) method for the simulation of incompressible solids under normal loading is extended in several ways: shear is added to the GFMD continuum formulation and Poisson numbers as well as the heights of the deformed body can now be chosen at will. In addition, we give the full stress tensor inside the deformed body. We validate our generalizations by comparing our analytical and GFMD results to calculations based on the finite-element method (FEM) and full molecular dynamics simulations. For the investigated systems we observe a significant speed-up of GFMD compared to FEM. While calculation and proof of concept were conducted in two-dimensions only, the methodology can be extended to the three-dimensional case in a straightforward fashion.

Original language	English
Article number	034001
Pages (from-to)	1-13
Journal	Modelling and Simulation in Materials Science and Engineering
Volume	25
Issue number	3
DOIs	https://doi.org/10.1088/1361-651X/aa606b
Publication status	Published - 2017

Keywords

contact mechanics
Green's function
tribology

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Venugopalan_2017_Modelling_Simul._Mater._Sci._Eng._25_034001Final published version, 1.28 MBLicence: CC BY

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T2 - Including finite heights, shear, and body fields

AU - Parayil Venugopalan, S.

AU - Nicola, Lucia

AU - Müser, Martin H.

PY - 2017

Y1 - 2017

N2 - The Green's function molecular dynamics (GFMD) method for the simulation of incompressible solids under normal loading is extended in several ways: shear is added to the GFMD continuum formulation and Poisson numbers as well as the heights of the deformed body can now be chosen at will. In addition, we give the full stress tensor inside the deformed body. We validate our generalizations by comparing our analytical and GFMD results to calculations based on the finite-element method (FEM) and full molecular dynamics simulations. For the investigated systems we observe a significant speed-up of GFMD compared to FEM. While calculation and proof of concept were conducted in two-dimensions only, the methodology can be extended to the three-dimensional case in a straightforward fashion.

AB - The Green's function molecular dynamics (GFMD) method for the simulation of incompressible solids under normal loading is extended in several ways: shear is added to the GFMD continuum formulation and Poisson numbers as well as the heights of the deformed body can now be chosen at will. In addition, we give the full stress tensor inside the deformed body. We validate our generalizations by comparing our analytical and GFMD results to calculations based on the finite-element method (FEM) and full molecular dynamics simulations. For the investigated systems we observe a significant speed-up of GFMD compared to FEM. While calculation and proof of concept were conducted in two-dimensions only, the methodology can be extended to the three-dimensional case in a straightforward fashion.

KW - contact mechanics

KW - Green's function

KW - tribology

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SP - 1

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JO - Modelling and Simulation in Materials Science and Engineering

JF - Modelling and Simulation in Materials Science and Engineering

IS - 3

M1 - 034001

ER -

Green's function molecular dynamics: Including finite heights, shear, and body fields

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Keywords

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