Structural and mechanical properties of homogeneous solid-liquid interface of Al modelled with COMB3 potential

Yan, Rui; Sun, Wangyu; Ma, Sida; Davidchack, Ruslan L.; Pasquale, Nicodemo Di; Zhai, Qijie; Jing, Tao; Dong, Hongbiao

doi:10.1016/j.commatsci.2018.08.035

Cited by 13 publications

(8 citation statements)

References 47 publications

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“…The current work is an extension of our previous study, in which the out-of-plane layering and mechanical properties of the homogeneous (100), (110), and (111) interfaces between Al crystal and its melt were examined [34]. The detailed information about creating solid-liquid coexistence systems with the three interface orientations can be found in reference [34]. Here, we only give a brief description about it.…”

Section: Methodsmentioning

confidence: 98%

“…The sizes of the simulation boxes are about 4.1 × 10 −9 m, 4.1 × 10 −9 m, and 2.1 × 10 −8 m in the x, y, and z direction, respectively. In the previous study [34], after obtaining the melting points (about 1137 K) reproduced by the COMB3 potential, the solid-liquid coexistence systems were used to calculate the density profiles, stress profiles, and potential energy profiles in NVT runs at the calculated melting points using Nosé-Hoover thermostats. One of the main findings in the previous study is that pronounced out-of-plane layers form in the liquid near the crystal.…”

Section: Methodsmentioning

confidence: 99%

“…It should be pointed out that the configurations used here for calculation of 2-D density maps and structure factors have been recorded in our previous study [34], in which they have been utilized to calculate the stress profiles. The previous study has shown that these stress profiles reach zero away from the interfaces, demonstrating that the interfaces are under complete equilibrium.…”

Section: Methodsmentioning

confidence: 99%

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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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Section: Methodsmentioning

confidence: 98%

Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

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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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“…Until recently, calculation of the SFE using TI was mainly limited to metals, simple atomistic solids (e.g., Lennard–Jones crystal), ,,− and water. , Extension of TI techniques to molecular crystals includes calculation of the free energy of molecular crystals by defining a thermodynamic path between simple Einstein crystals and the system under study. , In this work, we present an extension of the cleaving methodology to calculation of the SFE of organic molecular crystals, such as mannitol. We determine the SFE of different surfaces of the mannitol crystal at room temperature.…”

Section: Introductionmentioning

confidence: 99%

“…The path independence of the reversible work ensures that any path connecting the two points can be chosen, even including nonphysical intermediate systems. 9,10 Until recently, calculation of the SFE using TI was mainly limited to metals, 11 simple atomistic solids (e.g., Lennard− Jones crystal), 6,7,12−14 and water. 15,16 Extension of TI techniques to molecular crystals includes calculation of the free energy of molecular crystals by defining a thermodynamic path between simple Einstein crystals and the system under study.…”

Section: ■ Introductionmentioning

confidence: 99%

Cleaving Method for Molecular Crystals and Its Application to Calculation of the Surface Free Energy of Crystalline β-d-Mannitol at Room Temperature

Pasquale

Davidchack

2022

J. Phys. Chem. A

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Calculation of the surface free energy (SFE) is an important application of the thermodynamic integration (TI) methodology, which was mainly employed for atomic crystals (such as Lennard–Jones or metals). In this work, we present the calculation of the SFE of a molecular crystal using the cleaving technique which we implemented in the LAMMPS molecular dynamics package. We apply this methodology to a crystal of β- d -mannitol at room temperature and report the results for two types of force fields belonging to the GROMOS family: all atoms and united atoms. The results show strong dependence on the type of force field used, highlighting the need for the development of better force fields to model the surface properties of molecular crystals. In particular, we observe that the united-atoms force field, despite its higher degree of coarse graining compared to the all-atoms force field, produces SFE results in better agreement with the experimental results from inverse gas chromatography measurements.

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Atomic Ordering at the Interfaces Between Liquid Aluminum and Polar AlN{0 0 0 1} Substrates

Fang

Fan

2022

Metall Mater Trans A

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AlN particles are formed in liquid Al metals/alloys during liquid-dealing and casting. They may act as potential nucleation sites during solidification. Along its [0 0 0 1] axis, AlN consists of Al3+N3- dipolar double-atom layers in the ionic model. Thus, the AlN{0 0 0 1} substrates are terminated by either an Al3+ or a N3- layer, being polar. Here we investigate the atomic ordering at the interfaces between liquid-aluminum and AlN{0 0 0 1} using an ab initio molecular dynamics technique. We have observed a rich variety of interfacial chemistry and identified an ordered Al layer terminating the substrates. The newly formed terminating Al atoms are positively charged. The liquid Al adjacent to the interfaces exhibit strong layering but weak in-plane ordering. The obtained information helps get insight into the role of aluminum nitride as potential nucleation sites in solidification of Al-metals, and further enriches our knowledge about nucleation

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Structural and mechanical properties of homogeneous solid-liquid interface of Al modelled with COMB3 potential

Cited by 13 publications

References 47 publications

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

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

Cleaving Method for Molecular Crystals and Its Application to Calculation of the Surface Free Energy of Crystalline β-d-Mannitol at Room Temperature

Atomic Ordering at the Interfaces Between Liquid Aluminum and Polar AlN{0 0 0 1} Substrates

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