Scaling law for diffusion coefficients in simple melts

Li, Gexing; Liu, C. S.; Zhu, Zhouting

doi:10.1103/physrevb.71.094209

Cited by 62 publications

(42 citation statements)

References 30 publications

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“…As showni nT able 1, only theoretically predicted selfdiffusion coefficients via MD method exist for liquid Mg. The reported self-diffusion coefficientsf rom Yange ta l. [17], Protopapas et al [14] and Alemany et al [18] agree well with each other, while the values reported by Li et al [19] and Wax et al [20] are larger and smaller than the data from Refs. [14,17,18], respectively.…”

Section: Literature Reviewsupporting

confidence: 87%

Development of an atomic mobility database for liquid phase in multicomponent Al alloys: focusing on binary systems

Wang

Liu

et al. 2013

International Journal of Materials Research

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An atomic mobility database for binary liquid phase in multicomponent Al -Cu-Fe-Mg -Mn-Ni -Si-Zn alloys was established based on critically reviewed experimental and theoretical diffusion data by using DICTRA (Diffusion Controlled TRAnsformation)software. The impurity diffusivities of the elements with limitede xperimental data are obtained by meanso ft he least-squares method and semiempirical correlations. Comprehensive comparisons between the calculated and measured diffusivities indicate that most of the reported diffusivities can be well reproduced by the currently obtained atomic mobilities. The reliabilityo ft his diffusivityd atabase is further validated by comparing the simulated concentration profiles witht he measured ones, as well as the measured main inter-diffusion coefficients of liquid Al -Cu-Znalloys withthe extrapolated ones from the present binary atomicmobility database. The approach is of general validity and applicableto establish mobility databases of other liquid alloys.

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Section: Literature Reviewsupporting

confidence: 87%

Development of an atomic mobility database for liquid phase in multicomponent Al alloys: focusing on binary systems

Wang

Liu

et al. 2013

International Journal of Materials Research

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“…Within this approach, diffusivity or viscosity can be expressed as exp(AS 2 ), where A is a temperature independent parameter. This relationship has already been tested for different fluids above their freezing points, [33][34][35][36] where S 2 is known to account for 80%-90% of the excess entropy. 37 We compute S 2 for both alloys at the three studied temperatures and compared them to the weighted sum of pure elements, i.e., (1 À x Ni )S Al 2 þ x Ni S Ni 2 .…”

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confidence: 99%

Dynamic properties and local order in liquid Al-Ni alloys

Jakse

Pasturel

2014

Applied Physics Letters

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International audienceAb initio molecular dynamics simulations are used to describe the connection between dynamic and structural properties in liquid Al90Ni10 and Al80Ni20 alloys at various temperatures. We find that self-diffusion coefficients and viscosity are strongly composition-dependent while their temperature dependence follows an Arrhenius-type behavior, in close agreement with experiment. Through comparisons between both alloys and the corresponding pure elements, we demonstrate that the composition and temperature dependence of these transport properties can be related to the detailed description of the short-range order and more particularly to the interplay between icosahedral short-range order and chemical short-range order. Finally, all our results are used to discuss the known correlation between transport properties and the two-body excess entropy

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“…[5][6][7] Liquid copper has evolved as a simple model system in computer simulations to study atomic transport properties, [8][9][10][11] nucleation, melting, and crystal growth, 12,13 as well as relations of melt structure and self-diffusion. 14,15 Beside static liquid structure factors, experimental atomic dif-fusion coefficients serve as a benchmark for the quality of simulations with effective model potentials as well as for ab initio simulations. 16,17 As has been recently shown for liquid Ti, the model potential of the embedded atom type can even be significantly improved by a calibration to the self diffusion coefficients measured by QNS.…”

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confidence: 99%

Self-diffusion in liquid copper as seen by quasielastic neutron scattering

Meyer

2010

Phys. Rev. B

102

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Quasielastic neutron scattering has been used to study atomic dynamics in liquid Cu. At small wave numbers q the intermediate scattering function is dominated by incoherent scattering contributions. From the decay of the quasielastic signal, self-diffusion coefficients D are obtained on an absolute scale. In a temperature range from 1370 to 1620 K, D values exhibit an Arrhenius-type temperature dependence and are significantly smaller than those from previous tracer experiments that are hampered by convective flow.Self-diffusion is a fundamental property for an understanding of liquid dynamics, nucleation, crystal growth, and vitrification. Diffusion data serve as a vital input to the modeling of microstructure evolution and are an essential control to molecular dynamics ͑MD͒ simulation results. A common way to measure self-diffusion coefficients in liquid metals are capillary techniques using isotopes as tracers. However, in most cases the influences of convective flow on the evolving diffusion profile during annealing are not known. A comparison to long capillary experiments under microgravity conditions in space, where gravity driven convective flow is suppressed, shows that convective contributions indeed influence the measurement, the more so the larger the temperatures involved. 1,2 As a consequence, self diffusion coefficients are usually overestimated in the range of a few 10% to 100% and even their temperature dependence may exhibit systematic deviations from the actual one without convection. Therefore, accurate experimental self diffusion data in liquid metals are rare.Recently, the field of liquid diffusion experiments advanced through the use of quasielastic neutron scattering ͑QNS͒ for accurate measurements of self-diffusion coefficients in metallic liquids. QNS probes the dynamics of a liquid on atomic length scales and on a picosecond time scale; short enough to be undisturbed by the presence of convective flow. In the case of an incoherent scattering contribution, e.g., from a liquid containing Ni, Ti, or Cu the quasielastic signal at small q is dominated by the incoherent contributions. From the resulting incoherent intermediate scattering function the self diffusion coefficient can be obtained on an absolute scale. 3 This was also experimentally checked for a viscous Pd-Ni-Cu-P alloy via a comparison of QNS data to results of a long-capillary ͑LC͒ diffusion experiment under microgravity conditions. 4 In combination with containerless processing via electromagnetic levitation, QNS gives even access to the measurement of self diffusion coefficients in chemically reactive metallic liquids at high temperatures. Through the absence of a container wall that enhances heterogeneous nucleation, dynamics can even be measured in the undercooled state, several 100 K below the melting point. [5][6][7] Liquid copper has evolved as a simple model system in computer simulations to study atomic transport properties, 8-11 nucleation, melting, and crystal growth, 12,13 as well as relations of melt structure and s...

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Scaling law for diffusion coefficients in simple melts

Cited by 62 publications

References 30 publications

Development of an atomic mobility database for liquid phase in multicomponent Al alloys: focusing on binary systems

Development of an atomic mobility database for liquid phase in multicomponent Al alloys: focusing on binary systems

Dynamic properties and local order in liquid Al-Ni alloys

Self-diffusion in liquid copper as seen by quasielastic neutron scattering

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