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Title: Molecular dynamics simulation of bicrystalline metal surface treatment

Abstract

The paper reports the molecular dynamics simulation results on the behavior of a copper crystallite in local frictional contact. The crystallite has a perfect defect-free structure and contains a high-angle grain boundary of type Σ5. The influence of the initial structure on the specimen behavior under loading was analyzed. It is shown that nanoblocks are formed in the subsurface layer. The atomic mechanism of nanofragmentation was studied. A detailed analysis of atomic displacements in the blocks showed that the displacements are rotational. Calculations revealed that the misorientation angle of formed nanoblocks along different directions does not exceed 2 degrees.

Authors:
 [1];  [2]
  1. National Research Tomsk State University, Tomsk, 634050 (Russian Federation)
  2. (Russian Federation)
Publication Date:
OSTI Identifier:
22492573
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1683; Journal Issue: 1; Conference: International conference on advanced materials with hierarchical structure for new technologies and reliable structures 2015, Tomsk (Russian Federation), 21-25 Sep 2015; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ATOMIC DISPLACEMENTS; COMPUTERIZED SIMULATION; COPPER; DEFECTS; GRAIN BOUNDARIES; LAYERS; LOADING; MOLECULAR DYNAMICS METHOD; SURFACE TREATMENTS

Citation Formats

Nikonov, A. Yu., E-mail: nikonov@usgroups.com, and Institute of Strength Physics and Materials Science SB RAS, Tomsk, 634055. Molecular dynamics simulation of bicrystalline metal surface treatment. United States: N. p., 2015. Web. doi:10.1063/1.4932853.
Nikonov, A. Yu., E-mail: nikonov@usgroups.com, & Institute of Strength Physics and Materials Science SB RAS, Tomsk, 634055. Molecular dynamics simulation of bicrystalline metal surface treatment. United States. doi:10.1063/1.4932853.
Nikonov, A. Yu., E-mail: nikonov@usgroups.com, and Institute of Strength Physics and Materials Science SB RAS, Tomsk, 634055. 2015. "Molecular dynamics simulation of bicrystalline metal surface treatment". United States. doi:10.1063/1.4932853.
@article{osti_22492573,
title = {Molecular dynamics simulation of bicrystalline metal surface treatment},
author = {Nikonov, A. Yu., E-mail: nikonov@usgroups.com and Institute of Strength Physics and Materials Science SB RAS, Tomsk, 634055},
abstractNote = {The paper reports the molecular dynamics simulation results on the behavior of a copper crystallite in local frictional contact. The crystallite has a perfect defect-free structure and contains a high-angle grain boundary of type Σ5. The influence of the initial structure on the specimen behavior under loading was analyzed. It is shown that nanoblocks are formed in the subsurface layer. The atomic mechanism of nanofragmentation was studied. A detailed analysis of atomic displacements in the blocks showed that the displacements are rotational. Calculations revealed that the misorientation angle of formed nanoblocks along different directions does not exceed 2 degrees.},
doi = {10.1063/1.4932853},
journal = {AIP Conference Proceedings},
number = 1,
volume = 1683,
place = {United States},
year = 2015,
month =
}
  • Room temperature interfacial atomistic behavior between a model Lennard-Jones Pt (111) crystalline surface and a silica glass surface was investigated using classical molecular dynamics simulations. The approach and pulloff of the crystalline surface to two silica glass surfaces was simulated. During approach, both simulated interfaces evolved from a state of tensile to compressive stress parallel to the direction of approach. Compression of both glass surfaces occurred with accompanying structural shifts that created coordination defects and small rings with strained siloxane bonds in the glasses. Upon pulloff, the system stress again went through a tensile region and, for both interfaces, themore » maximum tensile stress on pulloff exceeded that of the approach. In both glass surfaces, the relaxation accompanying pulloff of the crystal did not result in complete removal of the defects created during the cycle. The results have important implications with respect to the reactivity of glass surfaces during and after compressive contact with a crystalline phase.« less
  • No abstract prepared.
  • In the first part of this paper, a Scanning Electron Microscopy and contact angle study of a pyrite surface (100) is reported describing the relationship between surface oxidation and the hydrophilic surface state. In addition to these experimental results, the following simulated surface states were examined using Molecular Dynamics Simulation (MDS): fresh unoxidized (100) surface; polysulfide at the (100) surface; elemental sulfur at the (100) surface. Crystal structures for the polysulfide and elemental sulfur at the (100) surface were simulated using Density Functional Theory (DFT) quantum chemical calculations. The well known oxidation mechanism which involves formation of a metal deficientmore » layer was also described with DFT. Our MDS results of the behavior of interfacial water at the fresh and oxidized pyrite (100) surfaces without/with the presence of ferric hydroxide include simulated contact angles, number density distribution for water, water dipole orientation, water residence time, and hydrogen-bonding considerations. The significance of the formation of ferric hydroxide islands in accounting for the corresponding hydrophilic surface state is revealed not only from experimental contact angle measurements but also from simulated contact angle measurements using MDS. The hydrophilic surface state developed at oxidized pyrite surfaces has been described by MDS, on which basis the surface state is explained based on interfacial water structure. The Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences (BES), of the DOE funded work performed by Liem X. Dang. Battelle operates the Pacific Northwest National Laboratory for DOE. The calculations were carried out using computer resources provided by BES.« less
  • Two features are observed to be important in the homoepitaxial deposition of 50 monolayers on Pd(100) and Cu(100) at 80 K. First, a fourfold hollow site that is missing one or more of its four supporting atoms on the surface (i.e., an overhang site) can be stable. This increases the surface roughness by allowing defects in the growing surface. Second, multiatom rearrangements occur during growth. These events decrease the local surface roughness by filling deep holes in the surface. Neither of these two features is included in currently used kinetic growth models. {copyright} {ital 1996 American Vacuum Society}