Sintering and deposition of nanoparticles on surface of metals: A molecular dynamics approach

Hussain, Fayyaz; Hayat, Sardar Sikandar; Imran, Muhammad; Ahmad, Shabbir; Bouafia, Farida

doi:10.1016/j.commatsci.2012.07.033

Cited by 17 publications

(13 citation statements)

References 32 publications

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“…Zachariah and Carrier described the neck growth during sintering process by surface diffusion [12]. Moreover, identification of diffusion as a mechanism for other kinds of sintering is common in the literature [13,14].…”

Section: Introductionmentioning

confidence: 99%

Mechanisms Governing Microstructural Evolution During Consolidation of Nanoparticles

Tavakol

Mahnama

Naghdabadi

2015

Materials and Manufacturing Processes

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In micron-scale, powder consolidation process is driven by diffusion phenomenon, while in nano-scale the higher surface energy of particles leads to some anomalous behaviors within the process. In order to investigate the nano-sintering occurrence, an atomistic approach is employed via molecular dynamics simulations. Within this approach, the effect of particle size and temperature is examined. The study of particle structure emphasizes on a transition on the governing mechanism of process depending on the material energy levels. The results show that in a specific particle size at low temperatures, the main sintering mechanism is the plastic deformation, while at elevated temperatures it switches to the surface diffusion. Calculating the sintering activation energy, an anomalous trend is observed with the variations in the particle size. This trend can be described by annihilation of the grain boundary. The identified governing sintering mechanisms are presented in the sintering governing mechanism diagram. The diagram shows that the temperature, at which the main mechanism switches, depends on the particle size. The importance of this finding is that below the switching temperature, increasing time or temperature does not increase the efficiency of the process, significantly.

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Section: Introductionmentioning

confidence: 99%

Mechanisms Governing Microstructural Evolution During Consolidation of Nanoparticles

Tavakol

Mahnama

Naghdabadi

2015

Materials and Manufacturing Processes

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“…The highly optimized Embedded Atom Method potentials are used to calculate the interactions among the atoms using computational Package VASP . These potentials are already verified in contradiction of the experimental quantities for thermal properties, crystal defects, surface phenomena, and dynamics of liquid using molecular dynamics techniques . The dynamics at nanoscale level are addressed by the number of DFT calculations which are helpful to understand the dynamics of clusters on the surfaces …”

Section: Introductionmentioning

confidence: 99%

A study of surface diffusion of ternary (Cu‐Ag‐Zr) adatoms clusters for applications in thin film formation

Imran¹,

Hussain

Hayat

et al. 2019

Surface & Interface Analysis

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This study presents the diffusion of heterogeneous ternary (Cu-Ag-Zr) adatoms clusters on Ag(111) using molecular dynamics techniques which could be important for the surface phenomena's and helpful for the ternary cluster's growth and formation of ternary alloy-based thin films. The mechanism of nanoscale surface diffusion is investigated for 1Cu-1Ag-1Zr, 2Cu-2Ag-2Zr, 3Cu-3Ag-3Zr, and 4Cu-4Ag-4Zr clusters at temperatures 300, 500, and 700 K. The diffusion mechanism displays that the diffusion of trimer cluster exhibits hopping, sliding, and shearing at 300 K, whereas for hexamer, nonamer, and decamer, the diffusion rate is low; however, breathing, anchoring, and concentrated motion dominates. At 500 K, trimer and hexamer show the process of atomic exchange; however, the atomic exchange is not observed in the case of nonamer and decamer diffusion. The atomic exchange mechanism of Cu and Zr adatoms dominates at 700 K for all size clusters, except Ag adatoms, where Zr adatoms show a relatively more tendency. Separation and rejoining of the one and two adatoms (likely Zr adatom) are also witnessed at high temperature. The pop-up of Ag adatoms also occurs in very short intervals over the remaining adatoms of clusters. Interestingly, during trimer diffusion, the adsorption of the Zr-or Cuadatom among the trimer cluster into the substitutional site is found. At 700 K, vacancy generation, filling of vacancies, and migration of vacancy, in the neighborhood of the adatoms cluster, also observed. Moreover, the rate of diffusion decreases with the size increase of the clusters and increases with the increase in temperature.

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“…Later, coalescence of heterogeneous spherical particles was considered by Yadha and Helble [16] using analytical and also a Boundary Integral approach. The coalescence of spherical nanoparticles was investigated using Molecular Dynamics (MD) simulations by a number of authors [17,18] to determine the temperature effects. Kirchhof et al [19] considered a sphere as the fundamental unit of sintering and simulated the sintering of agglomerate chains with different structures.…”

Section: Introductionmentioning

confidence: 99%

Effects of particle elongation on the binary coalescence dynamics of powder grains for Laser Sintering applications

2020

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Sintering and deposition of nanoparticles on surface of metals: A molecular dynamics approach

Cited by 17 publications

References 32 publications

Mechanisms Governing Microstructural Evolution During Consolidation of Nanoparticles

Mechanisms Governing Microstructural Evolution During Consolidation of Nanoparticles

A study of surface diffusion of ternary (Cu‐Ag‐Zr) adatoms clusters for applications in thin film formation

Effects of particle elongation on the binary coalescence dynamics of powder grains for Laser Sintering applications

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