Crystal-melt kinetic coefficients of Ni3Al

Ramakrishnan, R.; Sankarasubramanian, R.

doi:10.1016/j.actamat.2017.01.009

Cited by 20 publications

(5 citation statements)

References 35 publications

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“…For T-fixed properties, the system was maintained at a given temperature for a while. (ii) The isothermal two-phase method (see for example [34,39,40]) was used to determine the melting temperatures of pure Ni and Al, B2-NiAl and L1 2 -Ni 3 Al intermetallic compounds. Each sample was created at a given temperature T in the range of 800 K-2000 K (10 K step) with the corresponding lattice parameters and velocities.…”

Section: Methodsmentioning

confidence: 99%

Comparative study of embedded-atom methods applied to the reactivity in the Ni–Al system

Turlo

Baras

Politano

2017

Modelling Simul. Mater. Sci. Eng.

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Structural, thermodynamic, atomic and thermal transport properties of solid and liquid phases of the Ni–Al system were studied by means of MD simulations using three embedded-atom method (EAM) potentials developed by Mishin and colleagues (Mishin et al 2002 Phys. Rev. B 65 224114; Mishin 2004 Acta Mater. 52 145167; Purja Pun and Mishin 2009 Phil. Mag. 89 32453267). The extracted properties (lattice parameter, enthalpy, heat capacity, mass diffusivity and thermal conductivity) were compared with experimental data. The limitations of EAM potentials for studying different aspects of reactivity were assessed for each potential separately.

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Section: Methodsmentioning

confidence: 99%

Comparative study of embedded-atom methods applied to the reactivity in the Ni–Al system

Turlo

Baras

Politano

2017

Modelling Simul. Mater. Sci. Eng.

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“…Here, the diffusion coefficient obtained from time-evolution mean square displacement (MSD) is adopted to illuminate the movement of atoms, and MSD x represents atom movement along the x direction in Figure b. In MD simulations, the crystal growth velocity can be approximated as the moving rate of a planar liquid–crystal interface and expressed as the ratio of the moving distance to the crystallization time as v = Δ L/ Δ t , with Δ L = L 2 – L 1 . For example, for Cu-intercalated GO 0.1 , L 1 equals 66 Å after relaxation, that is, t = 5 ps by profiles of density/mass given in Figure c.…”

Section: Theoretical Models and MD Simulationsmentioning

confidence: 99%

Nanoconfined Crystal Growth of Copper-Intercalated Graphene Oxide Interlayers

Dong

Wang

et al. 2022

J. Phys. Chem. C

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Recently, graphene oxide (GO) has been taken as a host for ultra-fast self-assembly of metal nanoparticles [Nat. Commun. 2016, 7, 12332] or synthesis of ultrathin and mechanically robust lithium foils [Nat. Energy 2021, 6, 790–798]. However, the main factors dominating preparations of these nanoconfined metals are still not clear. In this study, the crystal growth mechanism of copper (Cu) nanosheet-intercalated GO interlayers has been revealed by combining theoretical models with molecular dynamics simulations. Both the interlayer spacing and oxidation degree of GO play key roles in crystal growth velocities, which increase with increasing interlayer spacings but decrease with increasing oxidation degrees. The phenomenon is found to be a consequence of crystal growth being energetically favorable and a small ratio of interfacial van der Waals-affected zones for larger crystal thicknesses and strong hydrophilic properties of GO with higher oxidation degrees. In addition, more smooth surfaces have been observed for nanoconfined metals. These insights provide an effective method for generating nanocrystalline metals in a nanoconfined environment.

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“…where r i denotes the distances of the first and second nearest neighbours in the simulated structure and r bcc refers to the first and second nearest neighbour distance for the ideal bcc crystal. This definition of order parameter is known to result in φ k ≈ 0 for an atom in the bcc solid and non-zero for atoms in the melt regions: see for example [29,9]. Thus, the φ k , defined for every atom k helps us distinguish the solid and liquid regions.…”

Section: Identification Of the Interface Positionmentioning

confidence: 99%

“…where weighting function w is defined as w(z p ) = 1 − ( zp d ) 2 2 for |z p | < d (cut-off distance), else w(z p ) = 0 and z k is atom coordinates of atom k. In the z-direction the simulation block is discretised into bins and order parameters are averaged over all atoms in the bin; we use a cut-off distance of 7 Å in order to avoid the smearing out of the information [33]. The position of the interface at any instant is determined by fitting a function f (z) = c 1 + c 2 tanh z−c3 c4 to the order parameter data (φ(z p )), where z is the coordinates of the atoms along the direction perpendicular to the solid-melt interface and the fitting parameter c 3 denotes the interface position [29]. The plot of the order parameters along with the fit of the hyperbolic tangent function is shown in Figure 4.…”

Section: Identification Of the Interface Positionmentioning

confidence: 99%

Anisotropy in interface stress at the BCC-iron solid-melt interface: molecular dynamics and phase field crystal modelling

Kumar

Liu

et al. 2021

Preprint

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The interface stresses at of the solid-melt interface are, in general, anisotropic.The anisotropy in the interfacial stress can be evaluated using molecular dynamics (MD) and phase field crystal (PFC) models. In this paper, we report our results on the evaluation of the anisotropy in interface stress in a bcc solid with its melt. Specifically, we study Fe using both MD and PFC models. We show that while both MD and PFC can be used for the evaluation, and the PFC and the amplitude equations based on PFC give quantitatively consistent results, the MD and PFC results are qualitatively the same but do not match quantitatively. We also find that even though the interfacial free energy is only weakly anisotropic in bcc-Fe, the interfacial stress anisotropy is strong. This strong anisotropy has implications for the equilibrium shapes, growth morphologies and other properties at nano-scale in these materials.

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Crystal-melt kinetic coefficients of Ni3Al

Cited by 20 publications

References 35 publications

Comparative study of embedded-atom methods applied to the reactivity in the Ni–Al system

Comparative study of embedded-atom methods applied to the reactivity in the Ni–Al system

Nanoconfined Crystal Growth of Copper-Intercalated Graphene Oxide Interlayers

Anisotropy in interface stress at the BCC-iron solid-melt interface: molecular dynamics and phase field crystal modelling

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