1,864 research outputs found

    Phase-field approach to polycrystalline solidification including heterogeneous and homogeneous nucleation

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    Advanced phase-field techniques have been applied to address various aspects of polycrystalline solidification including different modes of crystal nucleation. The height of the nucleation barrier has been determined by solving the appropriate Euler-Lagrange equations. The examples shown include the comparison of various models of homogeneous crystal nucleation with atomistic simulations for the single component hard-sphere fluid. Extending previous work for pure systems (Gránásy L, Pusztai T, Saylor D and Warren J A 2007 Phys. Rev. Lett. 98 art no 035703), heterogeneous nucleation in unary and binary systems is described via introducing boundary conditions that realize the desired contact angle. A quaternion representation of crystallographic orientation of the individual particles (outlined in Pusztai T, Bortel G and Gránásy L 2005 Europhys. Lett. 71 131) has been applied for modeling a broad variety of polycrystalline structures including crystal sheaves, spherulites and those built of crystals with dendritic, cubic, rhombododecahedral, truncated octahedral growth morphologies. Finally, we present illustrative results for dendritic polycrystalline solidification obtained using an atomistic phase-field model

    Phase field study of the tip operating state of a freely growing dendrite against convection using a novel parallel multigrid approach

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    Alloy dendrite growth during solidification with coupled thermal-solute-convection fields has been studied by phase field modeling and simulation. The coupled transport equations were solved using a novel parallel-multigrid numerical approach with high computational efficiency that has enabled the investigation of dendrite growth with realistic alloy values of Lewis number ∼104 and Prandtl number ∼10−2. The detailed dendrite tip shape and character were compared with widely recognized analytical approaches to show validity, and shown to be highly dependent on undercooling, solute concentration and Lewis number. In a relatively low flow velocity regime, variations in the ratio of growth selection parameter with and without convection agreed well with theory

    A simple and efficient model for mesoscale solidification simulation of globular grain structures

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    A simple model for the solidification of globular grains in metallic alloys is presented. Based on the Voronoi diagram of the nuclei centers, it accounts for the curvature of the grains near triple junctions. The predictions of this model are close to those of more refined approaches such as the phase field method, but with a computation cost decreased by several orders of magnitude. Therefore, this model is ideally suited for granular simulations linking the behavior of individual grains to macroscopic properties of the material

    Fast synchrotron X-ray tomographic quantification of dendrite evolution during the solidification of Mg-Sn alloys

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    The evolution of dendritic microstructures during the solidification of a Mg-15 wt%Sn alloy was investigated in situ via fast synchrotron X-ray microtomography. To enable these in situ observations a novel encapsulation method was developed and integrated into a fast, pink beam, imaging beamline at Diamond Light Source. The dendritic growth was quantified with time using: solid volume fraction, tip velocity, interface specific surface area, and surface curvature. The influence of cooling rate upon these quantities and primary phase nucleation was investigated. The primary dendrites grew with an 18-branch, 6-fold symmetry structure, accompanied by coarsening. The coarsening process was assessed by the specific surface area and was compared with the existing models. These results provide the first quantification of dendritic growth during the solidification of Mg alloys, confirming existing analytic models and providing experimental data to inform and validate more complex numeric models

    Multiscale modelling of the influence of convection on dendrite formation and freckle initiation during vacuum arc remelting

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    Vacuum Arc Remelting (VAR) is employed to produce homogeneous ingots with a controlled, fine, microstructure. It is applied to reactive and segregation prone alloys where convection can influence microstructure and defect formation. In this study, a microscopic solidification model was extended to incorporate both forced and natural convection. The Navier-Stokes equations were solved for liquid and mushy zones using a modified projection method. The energy conservation and solute diffusion equations were solved via a combined stochastic nucleation approach along with a finite difference solution to simulate dendritic growth. This microscopic model was coupled to a 3D transient VAR model which was developed by using a multi-physics modelling software package, PHYSICA. The multiscale model enables simulations covering the range from dendrites (in microns) to the complete process (in meters). These numerical models were used to investigate: (i) the formation of dendritic microstructures under natural and forced convections; (ii) initiation of solute channels (freckles) in directional solidification in terms of interdendritic thermosolutal convection; and (iii) the macroscopic physical dynamics in VAR and their influence on freckle formation. 2D and 3D dendritic microstructure were simulated by taking into account both solutal and thermal diffusion for both constrained and unconstrained growth using the solidification model. For unconstrained equiaxed dendritic growth, forced convection was found to enhance dendritic growth in the upstream region while retarding downstream growth. In terms of dimensionality, dendritic growth in 3D is faster than 2D and convection promotes the coarsening of perpendicular arms and side branching in 3D. For constrained columnar dendritic growth, downward interdendritic convection is stopped by primary dendritic arms in 2D; this was not the case in 3D. Consequently, 3D simulations must be used when studying thermosolutal convection during solidification, since 2D simulations lead to inappropriate results. The microscopic model was also used to study the initiation of freckles for Pb-Sn alloys, predicting solute channel formation during directional solidification at a microstructural level for the first time. These simulations show that the local remelting due to high solute concentrations and continuous upward convection of segregated liquid result in the formation of sustained open solute channels. High initial Sn compositions, low casting speeds and low temperature gradients, all promote the initiation of these solute channels and hence freckles. to study the initiation of freckles for Pb-Sn alloys, predicting solute channel formation during directional solidification at a microstructural level for the first time. These simulations show that the local remelting due to high solute concentrations and continuous upward convection of segregated liquid result in the formation of sustained open solute channels. High initial Sn compositions, low casting speeds and low temperature gradients, all promote the initiation of these solute channels and hence freckles

    Numerično modeliranje dendritskega strjevanja na podlagi formulacije faznega polja in prilagodljivega brezmrežnega rešitvenega postopka

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    The main aim of the dissertation is to develop a novel numerical approach for an accurate and computationally efficient modelling of dendritic solidification, which is one of the most commonly observed phenomena in the industrial casting of the metallic alloys. The size and the morphology of dendritic structures as well as the distribution of the solute within them critically effect the mechanical and the electro-chemical properties of the solidified material. The numerical modelling of dendritic solidification can be applied for an in-depth understanding and optimisation of the casting process under various solidification conditions and chemical compositions of the alloy under consideration. The dendritic solidification of pure materials and dilute multi-component alloys is considered in the dissertation. The phase field formulation is applied for the modelling of dendritic solidification. The formulation is based on the introduction of the continuous phase field variable that is constant in the bulk of the solid and liquid phases. The phase field variable has a smooth transition from the value denoting the solid phase to the value denoting the liquid phase at the solid-liquid interface over the characteristic interface thickness. A phase field model yields a system of coupled non-linear parabolic partial differential equations that govern the evolution of the phase field and other thermodynamic variables. The meshless radial basis function-generated finite-differences (RBF-FD) method is used for the spatial discretisation of the system of partial differential equations. The forward Euler scheme is applied for the temporal discretisation. Fifth-degree polyharmonic splines are used as the shape functions in the RBF-FD method. A second-order accurate RBF-FD method is achieved by augmenting the shape functions with monomials up to the second degree. The adaptive solution procedure is developed in order to speed-up the calculations. The procedure is based on the quadtree domain decomposition of a rectangular computational domain into rectangular computational sub-domains of different sizes. Each quadtree sub-domain has its own regular or scattered distribution of computational nodes in which the RBF-FD method and the forward Euler scheme apply for the discretisation of the system of partial differential equations. The adaptive solution procedure dynamically ensures the prescribed highest density of the computational nodes at the solid-liquid interface and the lowest-possible density in the bulk of the solid and liquid phases. The adaptive time-stepping is employed to further speed-up the calculations. The stable time step in the forward Euler scheme depends on the density of the computational nodeshence, different time steps can be used in quadtree sub-domains with different node densities. The main originality of the present work is the use of the RBF-FD method for the thorough analysis of the impact of the type of the node distribution and the size of a local sub-domain to the accuracy when the phase field modelling of dendritic solidification for arbitrary preferential growth directions is considered. It is shown how the use of the scattered node distribution reduces the undesirable mesh-induced anisotropy effects, present when the partial differential equations are discretisied on a regular node distribution. The main advantage of the RBF-FD method for the phase field modelling of dendritic growth is the simple discretisation of the partial differential equations on the scattered node distributions. The RBF-FD method is, for the first time, used in combination with the spatial-temporal adaptive solution procedure based on the quadtree domain decomposition. The adaptive solution procedure successfully speeds-up the calculationshowever, the advantages of the use of the scattered node distribution are partly compromised due to the impact of regularity in the quadtree domain decomposition.Glavni cilj disertacije je razvoj novega numeričnega pristopa za natančno in računsko učinkovito modeliranje dendritskega strjevanja. Dendritsko strjevanje je eden najpogosteje opaženih pojavov pri industrijskem ulivanju kovinskih zlitin. Velikost in morfologija dendritskih struktur ter porazdelitev topljencev v njih ključno vplivajo na mehanske in elektro-kemijske lastnosti strjenega materiala. Numerično modeliranje dendritskega strjevanja se lahko uporablja za poglobljeno razumevanje in optimizacijo procesa ulivanja pri različnih pogojih strjevanja in pri različnih kemijskih sestavah obravnavane zlitine. V disertaciji obravnavamo dendritsko strjevanje čistih snovi in razredčenih več-sestavinskih zlitin. Za modeliranje dendritskega strjevanja uporabimo formulacija faznega polja. Formulacija temelji na uvedbi zvezne spremenljivke faznega polja, ki je konstantna v trdni in kapljeviti fazi. Spremenljivka faznega polja ima na medfaznem robu zvezen prehod preko značilne debeline medfaznega roba od vrednosti, ki označuje trdno fazo, do vrednosti, ki označuje kapljevito fazo. Model faznega polja poda sistem sklopljenih nelinearnih paraboličnih parcialnih diferencialnih enačb, ki opisujejo časovni razvoj faznega polja in ostalih termodinamskih spremenljivk. Za krajevno diskretizacijo sistema parcialnih diferencialnih enačb uporabimo brezmrežno metodo z radialnimi baznimi funkcijami generiranih končnih razlik (RBF-KR). Za časovno diskretizacijo uporabimo eksplicitno Eulerjevo shemo. Poliharmonične zlepke petega reda uporabimo kot oblikovne funkcije v metodi RBF-KR. Natančnost drugega reda metode RBF-KR dosežemo z dodajanjem monomov do vključno drugega reda k oblikovnim funkcijam. Za pospešitev izračunov razvijemo prilagodljiv rešitveni postopek. Postopek temelji na razdelitvi pravokotne računske domene na pravokotne računske pod-domene različnih velikosti z uporabo štiriškega drevesa. Vsaka pod-domena na štiriškem drevesu vsebuje svojo lastno regularno ali razmetano porazdelitev računskih točk, v katerih z uporabo metode RBF-KR in eksplicitne Eulerjeve sheme diskretiziramo sistem parcialnih diferencialnih enačb. Prilagodljiv rešitveni postopek dinamično zagotavlja predpisano najvišjo gostoto računskih točk na trdno-kapljevitem medfaznem robu in najmanjšo možno gostoto v notranjosti trdne in kapljevite faze. Za dodatno pohitritev izračunov uporabimo prilagodljivo časovno korakanje. Stabilen časovni korak v eksplicitni Eulerjevi shemi je odvisen od gostote računskih točk, zaradi česar lahko uporabimo različne časovne korake v pod-domenah štiriškega drevesa z različnimi gostotami točk. Glavna novost predstavljenega dela je v uporabi metode RBF-KR za temeljito analizo vpliva tipa porazdelitve računskih točk in velikosti lokalnih pod-domen na natančnost pri modeliranju dendritskega strjevanja pri poljubnih preferenčnih smereh rasti z uporabo metode faznega polja. Pokažemo, kako uporaba razmetanih računskih točk zmanjša neželjen vpliv mrežne anizotropije, ki je prisotna, kadar parcialne diferencialne enačbe diskretiziramo na regularni porazdelitvi računskih točk. Glavna prednost metode RBF-KR za modeliranje dendritskega strjevanja je preprosta diskretizacija parcialnih diferencialnih enačb na razmetanih porazdelitvah računskih točk. Metoda RBF-KR je prvič uporabljena v kombinaciji s krajevno-časovnim prilagodljivim rešitvenim postopkom, ki temelji na razdelitvi računske domene s štiriškim drevesom. Prilagodljiv rešitveni postopek uspešno pohitri izračune, vendar se prednosti uporabe razmetane porazdelitve računskih točk delno zmanjšajo zaradi vpliva regularnosti pri razdelitvi računske domene s štiriškim drevesom
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