Related papers: A New Structural Phase Field Crystal Approach for …
This work presents a fast and scalable approach for predicting surface stability and equilibrium crystal morphology in ionic materials using electrostatic analysis. The method constructs stoichiometric slab terminations and evaluates their…
While biological crystallization processes have been studied on the microscale extensively, models addressing the mesoscale aspects of such phenomena are rare. In this work, we investigate whether the phase-field theory developed in…
The strain fields of periodically buckled graphene induce a periodic pseudo-magnetic field (PMF) that modifies the electronic band structure. From the geometry, amplitude, and period of the periodic pseudo-magnetic field, we determine the…
In this work, a combined modelling approach for crack propagation in defective graphene is presented. Molecular dynamics (MD) simulations are used to obtain material parameters (Young's modulus and Poisson ratio) and to determine the energy…
This work presents a rigorous mathematical formulation for topology optimization of a macrostructure undergoing ductile failure. The prediction of ductile solid materials which exhibit dominant plastic deformation is an intriguingly…
Phase field models have been applied in recent years to grain boundaries in single-component systems. The models are based on the minimization of a free energy functional, which is constructed phenomenologically rather than being derived…
High-pressure research is a productive route to new structures and emergent properties. However, crucial high-pressure structural information remains highly fragmented across individual publications and heterogeneous computational…
The inherent inconsistency in identifying the phase field in the phase field crystal Theory with the material mass and, simultaneously, with material distortion is discussed. In its current implementation, elastic relaxation in the phase…
The conserved Swift-Hohenberg equation (or Phase-Field-Crystal [PFC] model) provides a simple microscopic description of the thermodynamic transition between fluid and crystalline states. Combining it with elements of the Toner-Tu theory…
Amorphization during severe plastic deformation has been observed in various crystalline materials, yet its underlying mechanisms remain poorly understood. This study introduces a novel phase-field model at the mesoscale, integrating…
In this work, we present a 3D Phase Field Dislocation Dynamics (PFDD) model for body-centered cubic (BCC) metals. The model formulation is extended to account for the dependence of the Peierls barrier on the line-character of the…
The distinction between absolute and convective instabilities is well known in the context of hydrodynamics and plasma physics. In this Letter, we examine an epitaxial crystal growth model from this point of view and show that a…
Highly anisotropic interfaces play an important role in the development of material microstructure. Using the diffusive atomistic phase-field crystal (PFC) formalism, we determine the capability of the model to quantitatively describe these…
The study of the nanomechanics of graphene $-$ and other 2D materials $-$ has led to the discovery of exciting new properties in 2D crystals, such as their remarkable in-plane stiffness and out of plane flexibility, as well as their unique…
Quasicrystals and their periodic approximants are complex phases, which have by now been observed in many metallic alloys, soft matter systems, and particle simulations. In recent experiments of thin-film perovskites on solid substrates,…
Fatigue fracture is one of the main causes of failure in structures. However, the simulation of fatigue crack growth is computationally demanding due to the large number of load cycles involved. Metals in the low cycle fatigue range often…
A continuum model of crystalline solid equilibrium is presented in which the underlying periodic lattice structure is taken explicitly into account. This model also allows for both point and line defects in the bulk of the lattice and at…
We designed slow-light waveguides with a wide mode area based on slab-type valley photonic crystal (VPhC) heterostructures which are composed of a graphene-like PhC sandwiched by two topologically distinct VPhCs. The group velocity of the…
Graphene is at the centre of an ever growing research effort due to its unique properties, interesting for both fundamental science and applications. A key requirement for applications is the development of industrial-scale, reliable,…
The simultaneous combination of scanning probe methods (tunnelling and force microscopies, STM and AFM) is a unique way to get an information about crystallographic and electronic structure of the studied surface. Here we apply these…