Self-diffusion of Ni in the intermetallic compound Ni3Al

Chen, Guo‐Xiang; Wang, Doudou; Jian-min, Zhang; Han-ping, Huo; Xu, Ke

doi:10.1016/j.physb.2008.05.023

Cited by 15 publications

(4 citation statements)

References 34 publications

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“…This is the reason why the simulated melting point is slightly larger than experimental value. These values by molecular dynamics [38,39] and EAM [40] potential are in a good agreement with the relevant experimental values (in the brackets) and give us confidence to simulate Al perfect/nonperfect surfaces.…”

Section: Andsupporting

confidence: 85%

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Premelting of Al nonperfect (111) surface

Tang

Cheng

Lü

et al. 2010

Physica B: Condensed Matter

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Melting behaviors of aluminum (111) perfect/nonperfect surfaces, characterized by structure ordering parameter, have been investigated by classical molecular dynamics simulation with embedded atom method potential. Al (111) perfect surface has a superheating temperature above bulk Al melting point T m , in this work, by about 80 K.Al nonperfect (111) surface has somewhat different local lattice structure from that on (111) perfect surface. Al nonperfect (111) surfaces tempt to premelt when temperature is less than T m , in our simulation, by about 45 K. Aluminum atoms on the nonperfect surface zones are the sources of surface melting, and have larger velocities than those on the perfect surface zones.

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Section: Andsupporting

confidence: 85%

“…Details of this technique are available in [27] and [31]. The potential parameters used for aluminum [33,34] [38,39] and EAM [40] potential are in a good agreement with the relevant experimental values (in the brackets) and give us confidence to simulate Al perfect/nonperfect surfaces.…”

Section: Simulation Methodssupporting

confidence: 55%

Premelting of Al nonperfect (111) surface

Tang

Cheng

Lü

et al. 2010

Physica B: Condensed Matter

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“…This is the reason why the simulated melting point is slightly larger than experimental value. These values by molecular dynamics [31,32] and EAM [33] potential are in a good agreement with the relevant experimental values (in the brackets) and give us confidence to simulate Al surfaces and clusters.…”

Section: Andsupporting

confidence: 86%

Surface structure and solidification morphology of aluminum nanoclusters

Tang

Che

Lü

et al. 2009

Physica B: Condensed Matter

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Classical molecular dynamics simulation with embedded atom method potential had been performed to investigate the surface structure and solidification morphology of aluminum nanoclusters Al n (n = 256, 604, 1220 and 2048). It is found that Al cluster surfaces are comprised of (111) and (001) (001) planes occupy 25% of the total surface area. We predict that a melted Al cluster will be a truncated octahedron after equilibrium solidification.

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“…The MAEAM is obtained by modifying the analytical embedded‐atom method (AEAM) of Johnson 13–19. In our previous papers, the MAEAM has been successfully used to calculate the Cu/Ni interface energies,20 the formation and migration energies of the vacancy in NiAl and Ni 3 Al alloy 21–23. In addition, there are many studies related to the (110) surface of Cu 3 Au ordered alloy 4, 6, 7, 24.…”

Section: Introductionmentioning

confidence: 99%

Study of the structural and atomic diffusive properties of the ordered Cu₃Au (110) surface

Wen¹,

Zhang²,

Zhang³

et al. 2011

Surface & Interface Analysis

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The structural properties, the formation and migration energies of a single vacancy migrating intralayer and interlayer in the CuAu-terminated (110) surface of Cu 3 Au ordered alloy have been calculated and discussed by using the modified analytical embedded-atom method (MAEAM) and molecular dynamics (MD) methods. The surface layer exhibits rippling that the Au atoms are raised above Cu atoms about 0.117 Å in the topmost layer. The displacements of the topmost two layers are comparatively larger, while the third layer relaxes slightly and there are no changes in the nether layers. From energy minimization, the vacancy is most likely to be formed in the first layer (1L), especially on the Au site. The surface vacancy shows the smallest formation energy compared to the interlayer and bulk vacancies, while the corresponding value converges after the fifth layer (5L). For Cu vacancy originally sited in the second layer (2L) and migrated intralayer and interlayer, the diffusion without causing the local disorder is the most favorable, and the vacancy tends to migrate to the topmost layer. In the topmost layer of the CuAu-terminated (110) surface, the circularity path is preferred over the beeline path.

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Self-diffusion of Ni in the intermetallic compound Ni3Al

Cited by 15 publications

References 34 publications

Premelting of Al nonperfect (111) surface

Premelting of Al nonperfect (111) surface

Surface structure and solidification morphology of aluminum nanoclusters

Study of the structural and atomic diffusive properties of the ordered Cu₃Au (110) surface

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Self-diffusion of Ni in the intermetallic compound Ni3Al

Cited by 15 publications

References 34 publications

Premelting of Al nonperfect (111) surface

Premelting of Al nonperfect (111) surface

Surface structure and solidification morphology of aluminum nanoclusters

Study of the structural and atomic diffusive properties of the ordered Cu3Au (110) surface

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Product

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Study of the structural and atomic diffusive properties of the ordered Cu₃Au (110) surface