The role of surface and interface structure in crystal growth

Vlieg, E.

doi:10.1016/j.pcrysgrow.2016.04.010

Cited by 5 publications

(2 citation statements)

References 28 publications

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“…Computations on materials employ one of two general approaches i.e. either Monte Carlo (MC), or molecular dynamics (MD) [5][6][7][8]. MC simulation involves the evaluation of the effects of a permissibly random parametric variation on the overall system.…”

Section: Introductionmentioning

confidence: 99%

Lattice elasticity, waves and temperature from an interaction potential

Ocaya¹

2021

Eur. J. Phys.

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Kinetic theory is taught to first-year students of physics as a plausible account of thermal equilibrium on the microscopic scale. However, it does not adequately clarify important properties like elasticity, lattice waves, phonons, optical oscillations, bandgap and so on, that are postulated through atomic vibrations. In this article, we apply simple computational tools in four computational experiments to study the effects of the vibrations of 373 atoms of a face-centered cubic crystal such as copper. We also discuss the perturbation modelling approach, the Sutton–Chen potential, and discrete integration. The experiments have different aims e.g. determining the steady-state atom arrangement starting from an arbitrarily specified cluster, the elasticity, the ensuing wave motion, lattice resonance, acoustic properties, and temperature rise. The calculated results agree well with their literature values.

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Section: Introductionmentioning

confidence: 99%

Lattice elasticity, waves and temperature from an interaction potential

Ocaya¹

2021

Eur. J. Phys.

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“…The structure and properties of solid-liquid interfaces are related to a variety of important phenomena, such as nucleation [1,2], crystal growth [3,4] and the structure of amorphous phases [5,6]. Although they have attracted widespread attention for decades, they are still not well understood.…”

Section: Introductionmentioning

confidence: 99%

The In-Plane Structure and Dynamic Property of the Homogeneous Al-Al Solid-Liquid Interface

Yan

Jing

et al. 2018

Metals

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Using molecular dynamics simulation and a newly developed COMB3 potential, the in-plane ordering and diffusion constant profiles at the homogeneous (100), (110), and (111) interfaces between solid and liquid Al have been examined. We found that the in-plane ordering characterized by 2-D density maps and 2-D structure factors existed in the first 6, 10, and 3 out-of-plane layers at the (100), (110), and (111) interfaces, respectively, showing a strong dependence on substrate orientation. In layers with in-plane ordering, the diffusion constant is greatly reduced relative to its value in the bulk liquid, while the influence of layers without in-plane ordering is negligible. The three diffusivity components turn out to be isotropic at the homogeneous interfaces. The Al-Al interfaces studied here will serve as an important reference in comparisons of the structure and properties of different solid-liquid interfaces, which will greatly support the design of grain refiners.

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Surface Roughening ☆

Pontikis¹,

Sivarajan²

2017

Reference Module in Materials Science and Materials Engineering

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The role of surface and interface structure in crystal growth

Cited by 5 publications

References 28 publications

Lattice elasticity, waves and temperature from an interaction potential

Lattice elasticity, waves and temperature from an interaction potential

The In-Plane Structure and Dynamic Property of the Homogeneous Al-Al Solid-Liquid Interface

Surface Roughening ☆

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