Simulating scratch behavior of polymers with mesoscopic molecular dynamics

Hilbig, Travis; Brostow, Witold; Simões, Ricardo

doi:10.1016/j.matchemphys.2012.12.072

Cited by 7 publications

(3 citation statements)

References 44 publications

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“…Curves shown in Fig. 4(a) present the friction depending on the sliding distance in wear tests for different depths, [2,69] using parameters numbered as "1" in Table 1. The analyzed depths are 8, 9, 10, 11, and 12 Å, and the traveled cross distance is 20 nm.…”

Section: Results and Analysismentioning

confidence: 99%

Atomic-scale simulations of material behaviors and tribology properties for BCC metal film

Aristizabal¹,

Parra²

2016

Chinese Phys. B

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This work has two main purposes: (i) introducing the basic concepts of molecular dynamics analysis to material scientists and engineers, and (ii) providing a better understanding of instrumented indentation measurements, presenting an example of nanoindentation and scratch test simulations. To reach these purposes, three-dimensional molecular dynamics (MD) simulations of nanoindentation and scratch test technique were carried out for generic thin films that present BCC crystalline structures. Structures were oriented in the plane (100) and placed on FCC diamond substrates. A pair wise potential was employed to simulate the interaction between atoms of each layer and a repulsive radial potential was used to represent a spherical tip indenting the sample. Mechanical properties of this generic material were obtained by varying the indentation depth and dissociation energy. The load-unload curves and coefficient of friction were found for each test; on the other hand, dissociation energy was varied showing a better mechanical response for films that present grater dissociation energy. Structural change evolution was observed presenting vacancies and slips as the depth was varied.

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Section: Results and Analysismentioning

confidence: 99%

Atomic-scale simulations of material behaviors and tribology properties for BCC metal film

Aristizabal¹,

Parra²

2016

Chinese Phys. B

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“…36 The interaction potentials are based on Mie (often called Lennard Jones) potentials and have been described in more detail in previous papers. 24,25 In short, the segments have an optimal distance from each other; there is a steeply increasing repulsive force when segments move close to one another and a growing weaker attractive force when they move away from one another. As described in detail in an earlier paper, 37 material generation begins by placing segments on a triangular lattice in a 3D space.…”

Section: Simulation Model and Methodsmentioning

confidence: 99%

“…21 Technical details of the MD method applied to polymeric materials have been provided by several authors. 15,[22][23][24][25][26][27] Literature shows that MD simulations of nanoindentation have been applied primarily to metallic materials. 28À34 This is understandable, given the crystalline structure inherent in metals and the ease of computationally creating a monoatomic lattice.…”

Section: Introductionmentioning

confidence: 99%

Polymer indentation with mesoscopic molecular dynamics

et al. 2013

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Indentation tests are used to determine the hardness of a material, e.g., Rockwell, Vickers, or Knoop. The indentation process is empirically observed in the laboratory during these tests; the mechanics of indentation is insufficiently understood. We have performed first molecular dynamics computer simulations of indentation resistance of polymers with a chain structure similar to that of high density polyethylene (HDPE). A coarse grain model of HDPE is used to simulate how the interconnected segments respond to an external force imposed by an indenter. Results include the time-dependent measurement of penetration depth, recovery depth, and recovery percentage, with respect to indenter force, indenter size, and indentation time parameters. The simulations provide results that are inaccessible experimentally, including continuous evolution of the pertinent tribological parameters during the entire indentation process.

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