Molecular dynamics simulation of the thermophysical properties of an undercooled liquid Ni50Al50 alloy

Levchenko, Elena V.; Evteev, Alexander V.; Beck, Daniel R.; Belova, Irina V.; Murch, Graeme E.

doi:10.1016/j.commatsci.2010.09.006

Cited by 21 publications

(15 citation statements)

References 42 publications

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“…3, although the distance between the mean values of the Ni and Al radial distributions remarkably decreases after the melting of the nanoparticle model at 1500 K, the mean value of the Al radial distribution remains slightly shifted towards the surface of the nanoparticle relative to the mean value of the Ni radial distribution. The observed Al segregation is in accordance with both the fact that Al has a lower surface energy than Ni [51] and recent MD simulations [36,41,52]. In [36,41,52] the surface segregation of Al near the melting temperature of the model was predicted for both the (110) B2-NiAl [36] and liquid Ni 50 Al 50 [41,52] films.…”

Section: Isochronal Heating Simulationsupporting

confidence: 88%

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Molecular dynamics study of reaction pathways in an Al-coated Ni nanoparticle

et al. 2011

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Section: Isochronal Heating Simulationsupporting

confidence: 88%

“…The observed Al segregation is in accordance with both the fact that Al has a lower surface energy than Ni [51] and recent MD simulations [36,41,52]. In [36,41,52] the surface segregation of Al near the melting temperature of the model was predicted for both the (110) B2-NiAl [36] and liquid Ni 50 Al 50 [41,52] films.…”

Section: Isochronal Heating Simulationsupporting

confidence: 88%

Molecular dynamics study of reaction pathways in an Al-coated Ni nanoparticle

et al. 2011

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“…Its description of interactions between different types of atoms inevitably produces uncertainties while simulating some properties of liquids. Despite this, the deviations of the liquidus temperature in the present simulation are smaller than the MD results of some binary alloys with the MEAM potentials [21]. With the same scheme, the melting temperature of pure Ni is 1685 K, 2% smaller than the experimental value.…”

Section: Liquidus Temperaturescontrasting

confidence: 67%

Crystal growth velocity in deeply undercooled Ni–Si alloys

Lü

2012

Philosophical Magazine Letters

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The crystal growth velocity of Ni 95 Si 5 and Ni 90 Si 10 alloys as a function of undercooling is investigated using molecular dynamics simulations. The modified imbedded atom method potential yields the equilibrium liquidus temperatures T L % 1505 and 1387 K for Ni 95 Si 5 and Ni 90 Si 10 alloys, respectively. From the liquidus temperatures down to the deeply undercooled region, the crystal growth velocities of both the alloys rise to the maximum with increasing undercooling and then drop slowly, whereas the athermal growth process presented in elemental Ni is not observed in Ni-Si alloys. Instead, the undercooling dependence of the growth velocity can be well-described by the diffusion-limited model, furthermore, the activation energy associated with the diffusion from melt to interface increases as the concentration increases from 5 to 10 at.% Si, resulting in the remarkable decrease of growth velocity.

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“…This is about 20% lower than the experimental value of 1911 K [1]. Furthermore, such a film is thick enough to prevent segregation being affected by an overlap of opposing surface regions or changes in the bulk composition not only in the solid state (as was shown in [30,31]), but also in the liquid state [27,32], where segregation effects are much more pronounced. Thus, according to the data, a temperature of 1500 K, just below the melting temperature of the film model, was chosen to study diffusion in the (110) B2-NiAl film model.…”

Section: Calculation Methodsmentioning

confidence: 80%

“…This difficulty is probably the main reason why such a direct jump decomposition in B2-NiAl remains unreported. Lastly, it is interesting to note that, according to recent MD simulations [26,27,32], Ni atoms diffuse on average about 1.2 times faster than Al atoms in liquid Ni 50 Al 50 alloy at the melting temperature. Thus, the present MD simulation predicts that the self-diffusion coefficients ratio D Ni =D Al is roughly doubled after crystallization of the liquid Ni 50 Al 50 alloy into the B2-NiAl phase at small undercoolings, while the self-diffusion coefficients themselves decrease by about four orders of magnitude.…”

Section: Resultsmentioning

confidence: 98%