Melting and crystallization in Ni nanoclusters: The mesoscale regime

Qi, Yue; Çağın, Tahir; Johnson, William L.; Goddard, William A.

doi:10.1063/1.1373664

Cited by 374 publications

(338 citation statements)

References 39 publications

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“…the diameter is the same as in Ref. [41]. It should be mentioned that the diameter is the minimal diameter along the length of the nanowire at the given strain.…”

Section: Resultsmentioning

confidence: 99%

The uniaxial tensile deformation of Ni nanowire: atomic-scale computer simulations

Zhu

Shao

et al. 2005

Physica E: Low-dimensional Systems and Nanostructures

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The mechanical deformations of nickel nanowire subjected to uniaxial tensile strain at 300 K are simulated by using molecular dynamics with the quantum corrected Sutten-Chen many-body force field. We have used common neighbor analysis method to investigate the structural evolution of Ni nanowire during the elongation process. For the strain rate of 0.1%/ps, the elastic limit is up to about 11% strain with the yield stress of 8.6 GPa. At the elastic stage, the deformation is carried mainly through the uniform elongation of the distances between the layers (perpendicular to the Z-axis) while the atomic structure remains basically unchanged. With further strain, the slips in the {1 1 1} planes start to take place in order to accommodate the applied strain to carry the deformation partially, and subsequently the neck forms. The atomic rearrangements in the neck region result in a zigzag change in the stress-strain curve; the atomic structures beyond the region, however, have no significant changes. With the strain close to the point of the breaking, we observe the formation of a one-atom thick necklace in Ni nanowire. The strain rates have no significant effect on the deformation mechanism, but have some influence on the yield stress, the elastic limit, and the fracture strain of the nanowire. r

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“…the diameter is the same as in Ref. [41]. It should be mentioned that the diameter is the minimal diameter along the length of the nanowire at the given strain.…”

Section: Resultsmentioning

confidence: 99%

The uniaxial tensile deformation of Ni nanowire: atomic-scale computer simulations

Zhu

Shao

et al. 2005

Physica E: Low-dimensional Systems and Nanostructures

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“…The extrapolated bulk melting temperature of 1542 K from the calculated melting temperature is also remarkably lower than the experimental value of 1943 K for bulk titanium. The second one is the MD simulation on the Ni nanoclusters by Qi et al [20]. The predicted value of the melting temperature of bulk Ni is 1590 K from the T m versus N À1/3 for the Ni nanoclusters.…”

Section: Resultsmentioning

confidence: 99%

“…MD simulation, as one of the most important methods of atomistic simulations, may display the phase-space trajectories of particles through the solution of Newton's equation, thereby shedding light on how atomic level processes can lead to macroscopic phenomena, and provides a useful complement to experimental studies based on STM or AFM. MD simulations have already been employed to study the structures and properties of free-standing metal nanowires [4,9,12,14,[18][19][20][21]. In the present work, we report the melting process of Ni nanowires using MD simulations, and investigate the size effect on the overall melting temperatures of the nanowire in the nanoscale regime.…”

Section: Introductionmentioning

confidence: 99%

“…It has been established experimentally that the melting begins preferentially at the surface in the melting process of nanoparticles and nanorods [18,19]. Qi et al [20] reports that the melting proceeds from the surface inwards, and the mesoscale regime is characterized by the surface melting. It is therefore to be expected that the melting temperature of a nanowire decreases with the reduced diameter size, because the fraction of the atoms that resides in or near a surface increases drastically.…”

Section: Introductionmentioning

confidence: 99%

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Size effects on the melting of nickel nanowires: a molecular dynamics study

Zhu

et al. 2004

Physica E: Low-dimensional Systems and Nanostructures

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The melting process of nickel nanowires are simulated by using molecular dynamics with the quantum Sutten-Chen many-body force field. The wires studied were approximately cylindrical in cross-section and periodic boundary conditions were applied along their length; the atoms were arranged initially in a face-centred cubic structure with the [0 0 1] direction parallel to the long axis of the wire. The size effects of the nanowires on the melting temperatures are investigated. We find that for the nanoscale regime, the melting temperatures of Ni nanowires are much lower than that of the bulk and are linear with the reciprocal of the diameter of the nanowire. When a nanowire is heated up above the melting temperature, the neck of the nanowire begins to arise and the diameter of neck decreases rapidly with the equilibrated running time. Finally, the breaking of nanowire arises, which leads to the formation of the spherical clusters. r

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“…For example, nucleation in a nanoscale liquid droplet has been achieved with relative ease under continuous cooling, 61,62 which has been widely examined to study the size dependence of the melting point of metal nanoparticles. [61][62][63][64][65][66] However, generally, it is not yet straightforward to achieve multiple nucleation, which is essential for the formation of polycrystalline microstructures, since a broad range of temporal and spatial scales is required. Therefore, multiple nucleation in a large-scale system is usually achieved with the aid of inducing factors such as a high pressure 53 and surface fluctuation.…”

Section: Homogeneous Nucleation and Subsequent Grain Growthmentioning

confidence: 99%

Solidification in a Supercomputer: From Crystal Nuclei to Dendrite Assemblages

Shibuta

Ohno

Takaki

2015

JOM

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Thanks to the recent progress in high-performance computational environments, the range of applications of computational metallurgy is expanding rapidly. In this paper, cutting-edge simulations of solidification from atomic to microstructural levels performed on a graphics processing unit (GPU) architecture are introduced with a brief introduction to advances in computational studies on solidification. In particular, million-atom molecular dynamics simulations captured the spontaneous evolution of anisotropy in a solid nucleus in an undercooled melt and homogeneous nucleation without any inducing factor, which is followed by grain growth. At the microstructural level, the quantitative phase-field model has been gaining importance as a powerful tool for predicting solidification microstructures. In this paper, the convergence behavior of simulation results obtained with this model is discussed, in detail. Such convergence ensures the reliability of results of phase-field simulations. Using the quantitative phase-field model, the competitive growth of dendrite assemblages during the directional solidification of a binary alloy bicrystal at the millimeter scale is examined by performing two-and threedimensional large-scale simulations by multi-GPU computation on the supercomputer, TSUBAME2.5. This cutting-edge approach using a GPU supercomputer is opening a new phase in computational metallurgy.

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Melting and crystallization in Ni nanoclusters: The mesoscale regime

Cited by 374 publications

References 39 publications

The uniaxial tensile deformation of Ni nanowire: atomic-scale computer simulations

The uniaxial tensile deformation of Ni nanowire: atomic-scale computer simulations

Size effects on the melting of nickel nanowires: a molecular dynamics study

Solidification in a Supercomputer: From Crystal Nuclei to Dendrite Assemblages

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