Electromagnetic levitation containerless processing of metallic materials in microgravity: rapid solidification.

Space levitation processing allows researchers to conduct benchmark tests in an effort to understand the physical phenomena involved in rapid solidification processing, including alloy thermodynamics, nucleation and growth, heat and mass transfer, solid/liquid interface dynamics, macro- and microstructural evolution, and defect formation. Supported by ground-based investigations, a major thrust is to develop and refine robust computational tools based on theoretical and applied approaches. This work is accomplished in conjunction with experiments designed for precise model validation with application to a broad range of industrial processes.

Amorphization and nanocrystal formation in a Pd-Ni-Cu-P alloy after cooling under different conditions.

Structure formation during solidification of a Pd-Ni-Cu-P melt is studied. It is demonstrated that changes in the heat transfer conditions lead to a nonlinear change in the characteristics of the structure. The article presents the regimes of cooling the samples and the results of their structure and composition studies. It is found that a decrease in the cooling rate of the alloy leads to an increase in the size, proportion and composition of nanoinclusions in an amorphous matrix. X-ray diffraction method, electron probe microanalysis, transmission microscopy and scanning calorimetry are used for samples characterization. This article is part of the theme issue 'Transport phenomena in complex systems (part 2)'.

Structure diagram and dynamics of formation of hexagonal boron nitride in phase-field crystal model.

The phase-field crystal (PFC-model) is a powerful tool for modelling of the crystallization in colloidal and metallic systems. In the present work, the modified hyperbolic phase-field crystal model for binary systems is presented. This model takes into account slow and fast dynamics of moving interfaces for both concentration and relative atomic number density (which were taken as order parameters). The model also includes specific mobilities for each dynamical field and correlated noise terms. The dynamics of chemical segregation with origination of mixed pseudo-hexagonal binary phase (the so-called 'triangle phase') is used as a benchmark in two spatial dimensions for the developing model. Using the free energy functional and specific lattice vectors for hexagonal crystal, the structure diagram of co-existence of liquid and three-dimensional hexagonal phase for the binary PFC-model was carried out. Parameters of the crystal lattice correspond to the hexagonal boron nitride (BN) crystal, the values of which have been taken from the literature. The paper shows the qualitative agreement between the developed structure diagram of the PFC model and the previously known equilibrium diagram for BN constructed using thermodynamic functions. This article is part of the theme issue 'Transport phenomena in complex systems (part 2)'.

Demonstration of the effect of stirring on nucleation from experiments on the International Space Station using the ISS-EML facility.

The effect of fluid flow on crystal nucleation in supercooled liquids is not well understood. The variable density and temperature gradients in the liquid make it difficult to study this under terrestrial gravity conditions. Nucleation experiments were therefore made in a microgravity environment using the Electromagnetic Levitation Facility on the International Space Station on a bulk glass-forming Zr57Cu15.4Ni12.6Al10Nb5 (Vit106), as well as Cu50Zr50 and the quasicrystal-forming Ti39.5Zr39.5Ni21 liquids. The maximum supercooling temperatures for each alloy were measured as a function of controlled stirring by applying various combinations of radio-frequency positioner and heater voltages to the water-cooled copper coils. The flow patterns were simulated from the known parameters for the coil and the levitated samples. The maximum nucleation temperatures increased systematically with increased fluid flow in the liquids for Vit106, but stayed nearly unchanged for the other two. These results are consistent with the predictions from the Coupled-Flux model for nucleation.

Dendrite tips as elliptical paraboloids.

This review article summarizes current theories of the steady-state growth mode of dendrites in the form of elliptical paraboloids. The shape of dendrite tips is analyzed, temperature and solute concentration distributions are described in its vicinity, and a solution of the hydrodynamic problem of a viscous incompressible fluid flowing against a dendrite tip is developed. A significant difference in analytical solutions describing a dendrite tip as an elliptic paraboloid as compared to an axisymmetric morphology is shown. The system of nonlinear equations for determining the stationary velocity of dendrite growth and the radii of curvature of the dendrite tip along the major and minor axis of the ellipse, respectively, is derived. The developed theory is compared with experimental data on the growth of ice crystals consisting of D2O or H2O.

The hodograph equation for slow and fast anisotropic interface propagation.

Using the model of fast phase transitions and previously reported equation of the Gibbs-Thomson-type, we develop an equation for the anisotropic interface motion of the Herring-Gibbs-Thomson-type. The derived equation takes the form of a hodograph equation and in its particular case describes motion by mean interface curvature, the relationship 'velocity-Gibbs free energy', Klein-Gordon and Born-Infeld equations related to the anisotropic propagation of various interfaces. Comparison of the present model predictions with the molecular-dynamics simulation data on nickel crystal growth (obtained by Jeffrey J. Hoyt et al. and published in Acta Mater. 47 (1999) 3181) confirms the validity of the derived hodograph equation as applicable to the slow and fast modes of interface propagation. This article is part of the theme issue 'Transport phenomena in complex systems (part 1)'.

Dendritic growth of ice crystals: a test of theory with experiments.

Motivated by an important application of dendritic crystals in the form of an elliptical paraboloid, which widely spread in nature (ice crystals), we develop here the selection theory of their stable growth mode. This theory enables us to separately define the tip velocity of dendrites and their tip diameter as functions of the melt undercooling. This, in turn, makes it possible to judge the microstructure of the material obtained as a result of the crystallization process. So, in the first instance, the steady-state analytical solution that describes the growth of such dendrites in undercooled one-component liquids is found. Then a system of equations consisting of the selection criterion and the undercooling balance that describes a stable growth mode of elliptical dendrites is formulated and analyzed. Three parametric solutions of this system are deduced in an explicit form. Our calculations based on these solutions demonstrate that the theoretical predictions are in good agreement with experimental data for ice dendrites growing at small undercoolings in pure water.

Modeling of dendrite growth from undercooled nickel melt: sharp interface model versus enthalpy method.

The dendritic growth of pure materials in undercooled melts is critical to understanding the fundamentals of solidification. This work investigates two new insights, the first is an advanced definition for the two-dimensional stability criterion of dendritic growth and the second is the viability of the enthalpy method as a numerical model. In both cases, the aim is to accurately predict dendritic growth behavior over a wide range of undercooling. An adaptive cell size method is introduced into the enthalpy method to mitigate against 'narrow-band features' that can introduce significant error. By using this technique an excellent agreement is found between the enthalpy method and the analytic theory for solidification of pure nickel.

Fast traveling waves in the phase-field theory: effective mobility approach versus kinetic energy approach.

A phase-field model for small and large driving forces on solidification and melting of a pure substance or alloys is formulated. Derivations of the phase-field model are based on the effective mobility approach and on the kinetic energy approach to analyze fast phase transformation from metastable liquid to solid phase. A hodograph equation (an acceleration-velocity dependent equation of the Gibbs-Thomson type) which predicts the non-linear behavior in the velocity of the crystal-liquid interface is found at the large driving force on transformation and analyzed for different thermodynamic potentials. Traveling wave solutions of this equation are found for double-well and double-obstacle potentials. The velocity-dependent traveling waves as a function of driving force on transformation exhibit non-linearity of the solutions. Namely, in the relationship 'velocity-driving force' exists a maximum at a fixed undercooling which is very well known in the solidification of glass-forming metals and alloys. The predicted solidification velocity is quantitatively compared with the molecular dynamics simulation data obtained by Tang and Harrowell (2013 Nat. Mater. 12 507-11) for the solidification of congruently melting Cu-Zr binary alloy. The comparison confirms a crucial role of local non-equilibrium such as relaxation of gradient flow in the quantitative description of fast phase transformations.

Traveling waves of the solidification and melting of cubic crystal lattices.

Using the phase field crystal model (PFC model), an analysis of slow and fast dynamics of solid-liquid interfaces in solidification and melting processes is presented. Dynamical regimes for cubic lattices invading metastable liquids (solidification) and liquids propagating into metastable crystals (melting) are described in terms of the evolving amplitudes of the density field. Dynamical equations are obtained for body-centered cubic (bcc) and face-centered cubic (fcc) crystal lattices in one- and two-mode approximations. A universal form of the amplitude equations is obtained for the three-dimensional dynamics for different crystal lattices and crystallographic directions. Dynamics of the amplitude's propagation for different lattices and PFC mode's approximations is qualitatively compared. The traveling-wave velocity is quantitatively compared with data of molecular dynamics simulation previously obtained by Mendelev et al. [Modell. Simul. Mater. Sci. Eng. 18, 074002 (2010)MSMEEU0965-039310.1088/0965-0393/18/7/074002] for solidification and melting of the aluminum fcc lattice.

Resistivity Saturation in Metallic Liquids Above a Dynamical Crossover Temperature Observed in Measurements Aboard the International Space Station.

Although a resistivity saturation (minimum conductivity) is often observed in disordered metallic solids, such phenomena in the corresponding liquids are not known. Here we report a saturation of the electrical resistivity in Zr_{64}Ni_{36} and Cu_{50}Zr_{50} liquids above a dynamical crossover temperature for the viscosity (T_{A}). The measurements were made for the levitated liquids under the microgravity conditions of the International Space Station. Based on recent molecular dynamics simulations, the saturation is likely due to the ineffectiveness of electron-phonon scattering above T_{A} when the phonon lifetime becomes too short compared to the electron relaxation time. This is different from the conventional resistivity saturation mechanisms in solids.

Thermodynamics of rapid solidification and crystal growth kinetics in glass-forming alloys.

Thermodynamic driving forces and growth rates in rapid solidification are analysed. Taking into account the relaxation time of the solute diffusion flux in the model equations, the present theory uses, in a first case, the deviation from local chemical equilibrium, and ergodicity breaking. The second case of ergodicity breaking may exist in crystal growth kinetics of rapidly solidifying glass-forming metals and alloys. In this case, a theoretical analysis of dendritic solidification is given for congruently melting alloys in which chemical segregation does not occur. Within this theory, a deviation from thermodynamic equilibrium is introduced for high undercoolings via gradient flow relaxation of the phase field. A comparison of the present derivations with previously verified theoretical predictions and experimental data is given. This article is part of the theme issue 'Heterogeneous materials: metastable and non- ergodic internal structures'.

Thermo-solutal growth of an anisotropic dendrite with six-fold symmetry.

A stable growth of dendritic crystal with the six-fold crystalline anisotropy is analyzed in a binary nonisothermal mixture. A selection criterion representing a relationship between the dendrite tip velocity and its tip diameter is derived on the basis of morphological stability analysis and solvability theory. A complete set of nonlinear equations, consisting of the selection criterion and undercooling balance condition, which determines implicit dependencies of the dendrite tip velocity and tip diameter as functions of the total undercooling, is formulated. Exact analytical solutions of these nonlinear equations are found in a parametric form. Asymptotic solutions describing the crystal growth at small Péclet numbers are determined. Theoretical predictions are compared with experimental data obtained for ice dendrites growing in binary water-ethylenglycol solutions as well as in pure water.

Coarse-graining for fast dynamics of order parameters in the phase-field model.

In standard descriptions, the master equation can be obtained by coarse-graining with the application of the hypothesis of full local thermalization that is equivalent to the local thermodynamic equilibrium. By contrast, fast transformations proceed in the absence of local equilibrium and the master equation must be obtained with the absence of thermalization. In the present work, a non-Markovian master equation leading, in specific cases of relaxation to local thermodynamic equilibrium, to hyperbolic evolution equations for a binary alloy, is derived for a system with two order parameters. One of them is a conserved order parameter related to the atomistic composition, and the other one is a non-conserved order parameter, which is related to phase field. A microscopic basis for phenomenological phase-field models of fast phase transitions, when the transition is so fast that there is not sufficient time to achieve local thermalization between two successive elementary processes in the system, is provided. In a particular case, when the relaxation to local thermalization proceeds by the exponential law, the obtained coarse-grained equations are related to the hyperbolic phase-field model. The solution of the model equations is obtained to demonstrate non-equilibrium phenomenon of solute trapping which appears in rapid growth of dendritic crystals.This article is part of the theme issue 'From atomistic interfaces to dendritic patterns'.

Travelling-wave amplitudes as solutions of the phase-field crystal equation.

The dynamics of the diffuse interface between liquid and solid states is analysed. The diffuse interface is considered as an envelope of atomic density amplitudes as predicted by the phase-field crystal model (Elder et al. 2004 Phys. Rev. E70, 051605 (doi:10.1103/PhysRevE.70.051605); Elder et al. 2007 Phys. Rev. B75, 064107 (doi:10.1103/PhysRevB.75.064107)). The propagation of crystalline amplitudes into metastable liquid is described by the hyperbolic equation of an extended Allen-Cahn type (Galenko & Jou 2005 Phys. Rev. E71, 046125 (doi:10.1103/PhysRevE.71.046125)) for which the complete set of analytical travelling-wave solutions is obtained by the [Formula: see text] method (Malfliet & Hereman 1996 Phys. Scr.15, 563-568 (doi:10.1088/0031-8949/54/6/003); Wazwaz 2004 Appl. Math. Comput.154, 713-723 (doi:10.1016/S0096-3003(03)00745-8)). The general [Formula: see text] solution of travelling waves is based on the function of hyperbolic tangent. Together with its set of particular solutions, the general [Formula: see text] solution is analysed within an example of specific task about the crystal front invading metastable liquid (Galenko et al. 2015 Phys. D308, 1-10 (doi:10.1016/j.physd.2015.06.002)). The influence of the driving force on the phase-field profile, amplitude velocity and correlation length is investigated for various relaxation times of the gradient flow.This article is part of the theme issue 'From atomistic interfaces to dendritic patterns'.

Kinetic transition in the order-disorder transformation at a solid/liquid interface.

Phase-field analysis for the kinetic transition in an ordered crystal structure growing from an undercooled liquid is carried out. The results are interpreted on the basis of analytical and numerical solutions of equations describing the dynamics of the phase field, the long-range order parameter as well as the atomic diffusion within the crystal/liquid interface and in the bulk crystal. As an example, the growth of a binary A50B50 crystal is described, and critical undercoolings at characteristic changes of growth velocity and the long-range order parameter are defined. For rapidly growing crystals, analogies and qualitative differences are found in comparison with known non-equilibrium effects, particularly solute trapping and disorder trapping. The results and model predictions are compared qualitatively with results of the theory of kinetic phase transitions (Chernov 1968 Sov. Phys. JETP26, 1182-1190) and with experimental data obtained for rapid dendritic solidification of congruently melting alloy with order-disorder transition (Hartmann et al. 2009 Europhys. Lett.87, 40007 (doi:10.1209/0295-5075/87/40007)).This article is part of the theme issue 'From atomistic interfaces to dendritic patterns'.

From atomistic interfaces to dendritic patterns.

Transport processes around phase interfaces, together with thermodynamic properties and kinetic phenomena, control the formation of dendritic patterns. Using the thermodynamic and kinetic data of phase interfaces obtained on the atomic scale, one can analyse the formation of a single dendrite and the growth of a dendritic ensemble. This is the result of recent progress in theoretical methods and computational algorithms calculated using powerful computer clusters. Great benefits can be attained from the development of micro-, meso- and macro-levels of analysis when investigating the dynamics of interfaces, interpreting experimental data and designing the macrostructure of samples. The review and research articles in this theme issue cover the spectrum of scales (from nano- to macro-length scales) in order to exhibit recently developing trends in the theoretical analysis and computational modelling of dendrite pattern formation. Atomistic modelling, the flow effect on interface dynamics, the transition from diffusion-limited to thermally controlled growth existing at a considerable driving force, two-phase (mushy) layer formation, the growth of eutectic dendrites, the formation of a secondary dendritic network due to coalescence, computational methods, including boundary integral and phase-field methods, and experimental tests for theoretical models-all these themes are highlighted in the present issue.This article is part of the theme issue 'From atomistic interfaces to dendritic patterns'.

Coarse graining for the phase-field model of fast phase transitions.

Fast phase transitions under lack of local thermalization between successive elementary steps of the physical process are treated analytically. Non-Markovian master equations are derived for fast processes, which do not have enough time to reach energy or momentum thermalization during rapid phase change or freezing of a highly nonequilibrium system. These master equations provide a further physical basis for evolution and transport equations of the phase-field model used previously in the analyses of fast phase transitions.

Unconditionally stable method and numerical solution of the hyperbolic phase-field crystal equation.

The phase-field crystal model (PFC model) resolves systems on atomic length scales and diffusive time scales and lies in between standard phase-field modeling and atomistic methods. More recently a hyperbolic or modified PFC model was introduced to describe fast (propagative) and slow (diffusive) dynamics. We present a finite-element method for solving the hyperbolic PFC equation, introducing an unconditionally stable time integration algorithm. A spatial discretization is used with the traditional C^{0}-continuous Lagrange elements with quadratic shape functions. The space-time discretization of the PFC equation is second-order accurate in time and is shown analytically to be unconditionally stable. Numerical simulations are used to show a monotonic decrease of the free energy during the transition from the homogeneous state to stripes. Benchmarks on modeling patterns in two-dimensional space are carried out. The benchmarks show the applicability of the proposed algorithm for determining equilibrium states. Quantitatively, the proposed algorithm is verified for the problem of lattice parameter and velocity selection when a crystal invades a homogeneous unstable liquid.

Solute trapping in rapid solidification of a binary dilute system: a phase-field study.

The phase-field model of Echebarria, Folch, Karma, and Plapp [Phys. Rev. E 70, 061604 (2004)] is extended to the case of rapid solidification in which local nonequilibrium phenomena occur in the bulk phases and within the diffuse solid-liquid interface. Such an extension leads to the fully hyperbolic system of equations given by the atomic diffusion equation and the phase-field equation of motion. This model is applied to the problem of solute trapping, which is accompanied by the entrapment of solute atoms beyond chemical equilibrium by a rapidly moving interface. The model predicts the beginning of complete solute trapping and diffusionless solidification at a finite solidification velocity equal to the diffusion speed in bulk liquid.