A molecular dynamics simulation on surface tension of liquid Ni and Cu

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“…Surface tension (average values from literature in list: [3,[18][19][20][21][22][23][24][25] for Cu, [24,[26][27][28][29][30][31] for Ni):…”

Section: Thermodynamic Calculation Of the Cu-ni Nanoalloy Phase Diagrammentioning

confidence: 99%

Cu–Ni nanoalloy phase diagram – Prediction and experiment

Sopoušek

Vřešťál

Pinkas

et al. 2014

Calphad

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“…Nevertheless, measurements of surface tension are difficult, and it has been established recently [1,2] that the accuracy of the experimental determination of this property could be very poor and can remain unknown for some metals [2]. As a consequence, recent works have been published showing the use of statistical mechanics and atomistic simulations to determine this property for liquid metals [3][4][5]. In a previous paper about copper, we have shown that the methods routinely applied to calculate the surface tension of organic systems can be extended to metallic systems (see [6] and references therein).…”

Section: Introductionmentioning

confidence: 98%

Calculation of the surface tension of pure tin from atomistic simulations of liquid–vapour systems

et al. 2014

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Monte Carlo simulations of heterogeneous systems of tin at liquid-vapour equilibrium have been performed at several temperatures from 600 to 1500 K, using a modified embedded atom model potential. Surface tension of the corresponding planar interfaces has been evaluated using the test area method. Calculation results are in good agreement with experiments presenting a maximum deviation of 10% from experiments. In addition, the Monte Carlo simulations provide a temperature coefficient (the derivative of the surface tension in regard with temperature) in reasonable agreement with the experimental coefficient.

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“…22 The TB potential is widely used to predict properties of metals. [23][24][25][26] The tensile and compressive test was achieved by extending and contracting the periodic boundary in the axial direction with a strain rate of 4 Â 10 À7 1/fs, which is equivalent to pull and squeeze the nano-wire with velocity of 2.4 m/s. This strain rate was verified by the Koh and Lee, 27 at which no temperature spike or local amorphization was observed.…”

Section: Methodsmentioning

confidence: 99%

Elucidating asymmetric yield behavior of copper nano-wires during tensile and compressive load

Liu

Hsiao

Hsu

2013

Journal of Applied Physics

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Thermal and mechanical response of [0001]-oriented GaN nanowires during tensile loading and unloading J. Appl. Phys. 112, 083522 (2012); 10.1063/1.4759282 Symmetry-adapted non-equilibrium molecular dynamics of chiral carbon nanotubes under tensile loading The interface and surface effects of the bicrystal nanowires on their mechanical behaviors under uniaxial stretching J. Appl. Phys. 108, 074311 (2010); 10.1063/1.3477323Shape effects on the yield stress and deformation of silicon nanowires: A molecular dynamics simulation Molecular dynamic simulations were performed to investigate the effects of tensile and compressive loading on the mechanical properties of face-centered cubic single-crystal copper [001] nano-wires with diameters ranging from 2 to 10 nm. Characterization of the initial optimized structures revealed large variations in interatomic spacing, stress, and potential energy in all nano-wires, which resulted in tensile stress for surface atoms and compressive stress for internal atoms. This phenomenon is more apparent in thin nano-wires (<6 nm) than thick nano-wires (!10 nm). These variations are the origins of asymmetric yielding and asymmetric Poisson ratio in [001] copper nano-wires during tension and compression. For example, the Poisson's ratio exceeds 0.5 as the compressive strain approaches yield, indicating that the mechanical properties of single-crystal [001] nano-wire show strong directionality. The finding provides a fundamental understanding of the influence of the wire diameter on the mechanical properties of [001] nano-wires. V C 2013 AIP Publishing LLC.

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A molecular dynamics simulation on surface tension of liquid Ni and Cu

Cited by 16 publications

References 15 publications

Cu–Ni nanoalloy phase diagram – Prediction and experiment

Cu–Ni nanoalloy phase diagram – Prediction and experiment

Calculation of the surface tension of pure tin from atomistic simulations of liquid–vapour systems

Elucidating asymmetric yield behavior of copper nano-wires during tensile and compressive load

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