arXiv subjects

R. Spatschek

Publications and source records attributed to R. Spatschek.

16 recordsLinked to original sources

arXiv2016

Effects of aluminum on hydrogen solubility and diffusion in deformed Fe-Mn alloys

We discuss hydrogen diffusion and solubility in aluminum alloyed Fe-Mn alloys. The systems of interest are subjected to tetragonal and isotropic deformations. Based on ab initio modelling, we calculate solution energies, then employ Oriani's theory which reflects the influence of Al alloying via trap site diffusion. This local equilibrium model is complemented by qualitative considerations of Einstein diffusion. Therefore, we apply the climbing image nudged elastic band method to compute the minimum energy paths and energy barriers for hydrogen diffusion. Both for diffusivity and solubility of hydrogen, we find that the influence of the substitutional Al atom has both local chemical and nonlocal volumetric contributions.

cond-mat.mtrl-sci↗

arXiv2016

Scale bridging description of coherent phase equilibria in the presence of surfaces and interfaces

We investigate phase separation including elastic coherency effects in the bulk and at surfaces and find a reduction of the solubility limit in the presence of free surfaces. This mechanism favours phase separation near free surfaces even in the absence of external stresses. We apply the theory to hydride formation in nickel, iron and niobium and obtain a reduction of the solubility limit by up to two orders of magnitude at room temperature in the presence of free surfaces. These effects are concisely expressed through a solubility modification factor, which transparently expresses the long-ranged elastic effects in a terminology accessible e.g. to ab initio calculations.

cond-mat.mtrl-sci↗

arXiv2016

Non-linear elastic effects in phase field crystal and amplitude equations: Comparison to ab initio simulations of bcc metals and graphene

We investigate non-linear elastic deformations in the phase field crystal model and derived amplitude equations formulations. Two sources of non-linearity are found, one of them based on geometric non-linearity expressed through a finite strain tensor. It reflects the Eulerian structure of the continuum models and correctly describes the strain dependence of the stiffness. In general, the relevant strain tensor is related to the left Cauchy-Green deformation tensor. In isotropic one- and two-dimensional situations the elastic energy can be expressed equivalently through the right deformation tensor. The predicted isotropic low temperature non-linear elastic effects are directly related to the Birch-Murnaghan equation of state with bulk modulus derivative $K'=4$ for bcc. A two-dimensional generalization suggests $K'_{2D}=5$. These predictions are in agreement with ab initio results for large strain bulk deformations of various bcc elements and graphene. Physical non-linearity arises if the strain dependence of the density wave amplitudes is taken into account and leads to elastic weakening. For anisotropic deformations the magnitudes of the amplitudes depend on their relative orientation to the applied strain.

cond-mat.mtrl-sci↗

arXiv2014

From wetting to melting along grain boundaries using phase field and sharp interface methods

We investigate the ability of a multi-order parameter phase field model with obstacle potentials to describe grain boundary premelting in equilibrium situations. In agreement with an energetic picture we find that the transition between dry and wet grain boundaries at the bulk melting point is given by the threshold $2σ_{sl}=σ_{gb}$, with $σ_{sl}$ being the solid-melt interfacial energy and $σ_{gb}$ the energy of a dry grain boundary. The predictions for premelting are confirmed by simulations using the phase field package OpenPhase. For the prediction of the kinetics of melting along grain boundaries in pure materials, taking into account the short ranged interactions which are responsible for the grain boundary premelting, a sharp interface theory is developed. It confirms that for overheated grain boundaries the melting velocity is reduced (increased) for non-wetting (wetting) grain boundaries. Numerical steady state predictions are in agreement with a fully analytical solution in a subset of the parameter space. Phase field simulations confirm the predictions of the sharp interface theory.

cond-mat.mtrl-sci↗

arXiv2014

Elimination of surface diffusion in the non-diagonal phase field model

We present a non-diagonal phase field model for phase transformations with unequal but finite diffusivities in the two phases. This model allows to recover the desired boundary conditions at the interface, and especially the elimination of the artificial surface diffusion effect. The model is non-diagonal since it incorporates the kinetic cross coupling between the non-conserved and the conserved fields that was recently introduced [{Phys. Rev. E {\bf 86}, 060601(R), (2012)}]. We test numerically this model for the two-dimensional relaxation of a weakly perturbed interface toward its flat equilibrium.

cond-mat.mtrl-sci↗

arXiv2014

Elastic and plastic effects on heterogeneous nucleation and nanowire formation

We investigate theoretically the effects of elastic and plastic deformations on heterogeneous nucleation and nanowire formation. In the first case, the influence of the confinement of the critical nucleus between two parallel misfitting substrates is investigated using scaling arguments. We present phase diagrams giving the nature of the nucleation regime as a function of the driving force and the degree of confinement. We complement this analytical study by amplitude equations simulations. In the second case, the influence of a screw dislocation inside a nanowire on the development of the morphological surface stability of the wire, related to the Rayleigh-Plateau instability, is examined. Here the screw dislocation provokes a torsion of the wire known as Eshelby twist. Numerical calculations using the finite element method and the amplitude equations are performed to support analytical investigations. It is shown that the screw dislocation promotes the Rayleigh-Plateau instability.

cond-mat.mes-hall↗

arXiv2014

Phase field modelling of grain boundary premelting using obstacle potentials

We investigate the multi-order parameter phase field model of Steinbach and Pezzolla [I. Steinbach, F. Pezzolla, A generalized field method for multiphase transformations using interface fields, Physica D 134 (1999) 385-393] concerning its ability to describe grain boundary premelting. For a single order parameter situation solid-melt interfaces are always attractive, which allows to have (unstable) equilibrium solid-melt-solid coexistence above the bulk melting point. The temperature dependent melt layer thickness and the disjoining potential, which describe the interface interaction, are affected by the choice of the thermal coupling function and the measure to define the amount of the liquid phase. Due to the strictly finite interface thickness also the interaction range is finite. For a multi-order parameter model we find either purely attractive or purely repulsive finite-ranged interactions. The premelting transition is then directly linked to the ratio of the grain boundary and solid-melt interfacial energy.

cond-mat.mtrl-sci↗

arXiv2014

The influence of short range forces on melting along grain boundaries

We investigate a model which couples diffusional melting and nanoscale structural forces via a combined nano-mesoscale description. Specifically, we obtain analytic and numerical solutions for melting processes at grain boundaries influenced by structural disjoining forces in the experimentally relevant regime of small deviations from the melting temperature. Though spatially limited to the close vicinity of the tip of the propagating melt finger, the influence of the disjoining forces is remarkable and leads to a strong modification of the penetration velocity. The problem is represented in terms of a sharp interface model to capture the wide range of relevant length scales, predicting the growth velocity and the length scale describing the pattern, depending on temperature, grain boundary energy, strength and length scale of the exponential decay of the disjoining potential. Close to equilibrium the short-range effects near the triple junctions can be expressed through a contact angle renormalisation in a mesoscale formulation. For higher driving forces strong deviations are found, leading to a significantly higher melting velocity than predicted from a purely mesoscopic description.

cond-mat.mtrl-sci↗

arXiv2010

Fracture as a pattern formation process

A continuum model of crack propagation is presented and discussed. We obtain steady state solutions with a self-consistently selected propagation velocity and shape of the crack, provided that elastodynamic and viscoelastic effects are taken into account. Two different mechanism of crack propagation, a first order phase transition and surface diffusion are considered, and we discuss different loading modes. The arising free boundary problems are solved by phase field methods and a sharp interface approach using a multipole expansion technique.

cond-mat.mtrl-sci↗

arXiv2010

Phase field modeling of crack propagation

Fracture is a fundamental mechanism of materials failure. Propagating cracks can exhibit a rich dynamical behavior controlled by a subtle interplay between microscopic failure processes in the crack tip region and macroscopic elasticity. We review recent approaches to understand crack dynamics using the phase field method. This method, developed originally for phase transformations, has the well-known advantage of avoiding explicit front tracking by making material interfaces spatially diffuse. In a fracture context, this method is able to capture both the short-scale physics of failure and macroscopic linear elasticity within a self-consistent set of equations that can be simulated on experimentally relevant length and time scales. We discuss the relevance of different models, which stem from continuum field descriptions of brittle materials and crystals, to address questions concerning crack path selection and branching instabilities, as well as models that are based on mesoscale concepts for crack tip scale selection. Open questions which may be addressed using phase field models of fracture are summarized.

cond-mat.mtrl-sci↗

arXiv2009

Multi-phase-field analysis of short-range forces between diffuse interfaces

We characterize both analytically and numerically short-range forces between spatially diffuse interfaces in multi-phase-field models of polycrystalline materials. During late-stage solidification, crystal-melt interfaces may attract or repel each other depending on the degree of misorientation between impinging grains, temperature, composition, and stress. To characterize this interaction, we map the multi-phase-field equations for stationary interfaces to a multi-dimensional classical mechanical scattering problem. From the solution of this problem, we derive asymptotic forms for short-range forces between interfaces for distances larger than the interface thickness. The results show that forces are always attractive for traditional models where each phase-field represents the phase fraction of a given grain. Those predictions are validated by numerical computations of forces for all distances. Based on insights from the scattering problem, we propose a new multi-phase-field formulation that can describe both attractive and repulsive forces in real systems. This model is then used to investigate the influence of solute addition and a uniaxial stress perpendicular to the interface. Solute addition leads to bistability of different interfacial equilibrium states, with the temperature range of bistability increasing with strength of partitioning. Stress in turn, is shown to be equivalent to a temperature change through a standard Clausius-Clapeyron relation. The implications of those results for understanding grain boundary premelting are discussed.

cond-mat.mtrl-sci↗

arXiv2008

Pattern formation during diffusion limited transformations in solids

We develop a description of diffusion limited growth in solid-solid transformations, which are strongly influenced by elastic effects. Density differences and structural transformations provoke stresses at interfaces, which affect the phase equilibrium conditions. We formulate equations for the interface kinetics similar to dendritic growth and study the growth of a stable phase from a metastable solid in both a channel geometry and in free space. We perform sharp interface calculations based on Green's function methods and phase field simulations, supplemented by analytical investigations. For pure dilatational transformations we find a single growing finger with symmetry breaking at higher driving forces, whereas for shear transformations the emergence of twin structures can be favorable. We predict the steady state shapes and propagation velocities, which can be higher than in conventional dendritic growth.

cond-mat.mtrl-sci↗

arXiv2008

Crack growth by surface diffusion in viscoelastic media

We discuss steady state crack growth in the spirit of a free boundary problem. It turns out that mode I and mode III situations are very different from each other: In particular, mode III exhibits a pronounced transition towards unstable crack growth at higher driving forces, and the behavior close to the Griffith point is determined entirely through crack surface dissipation, whereas in mode I the fracture energy is renormalized due to a remaining finite viscous dissipation. Intermediate mixed-mode scenarios allow steady state crack growth with higher velocities, leading to the conjecture that mode I cracks can be unstable with respect to a rotation of the crack front line.

cond-mat.mtrl-sci↗

arXiv2007

Phase Field Modeling of Fracture and Stress Induced Phase Transitions

We present a continuum theory to describe elastically induced phase transitions between coherent solid phases. In the limit of vanishing elastic constants in one of the phases, the model can be used to describe fracture on the basis of the late stage of the Asaro-Tiller-Grinfeld instability. Starting from a sharp interface formulation we derive the elastic equations and the dissipative interface kinetics. We develop a phase field model to simulate these processes numerically; in the sharp interface limit, it reproduces the desired equations of motion and boundary conditions. We perform large scale simulations of fracture processes to eliminate finite-size effects and compare the results to a recently developed sharp interface method. Details of the numerical simulations are explained, and the generalization to multiphase simulations is presented.

cond-mat.mtrl-sci↗

arXiv2006

Influence of Strain on the Kinetics of Phase Transitions in Solids

We consider a sharp interface kinetic model of phase transitions accompanied by elastic strain, together with its phase-field realization. Quantitative results for the steady-state growth of a new phase in a strip geometry are obtained and different pattern formation processes in this system are investigated.

cond-mat.mtrl-sci↗

arXiv2006

Crack propagation as a free boundary problem

A newly developed sharp interface model describes crack propagation by a phase transition process. We solve this free boundary problem numerically and obtain steady state solutions with a self-consistently selected propagation velocity and shape of the crack, provided that elastodynamic effects are taken into account. Also, we find a saturation of the steady state crack velocity below the Rayleigh speed, tip blunting with increasing driving force and a tip splitting instability above a critical driving force.

cond-mat.mtrl-sci↗