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Black phosphorus (P) has emerged as a layered semiconductor with a unique crystal structure featuring corrugated atomic layers and strong in-plane anisotropy in its physical properties. Here, we demonstrate that the crystal orientation and…
We formulate and implement Helical DFT -- a self-consistent first principles simulation method for nanostructures with helical symmetries. Such materials are well represented in all of nanotechnology, chemistry and biology, and are expected…
This study examines the mechanical behavior of a novel class of mechanical metamaterials alternating pentamode lattices and stiffening plates. The unit cell of such lattices consists of a sub-lattice of the face cubic-centered unit cell…
We analyze plane strain cold rolling processes, at large strains but slow strain rates, by finite element modeling. At low temperatures, slow strain rates, and moderate thickness reductions during rolling (at which Bauschinger effect can be…
An existing hyperelastic membrane model for graphene calibrated from ab-initio data (Kumar and Parks, 2014) is adapted to curvilinear coordinates and extended to a rotation-free shell formulation based on isogeometric finite elements.…
Black phosphorous (BP) is one of the most interesting layered materials, bearing promising potential for emerging electronic and optoelectronic device technologies. The crystalline structure of BP displays in-plane anisotropy in addition to…
We propose a robust simulation method for phospholipid membranes. It is based on a mixed three-field formulation that accounts for tangential fluidity (Boussinesq-Scriven law), bending elasticity (Canham-Helfrich model) and inextensibility.…
Phosphorene, an emerging elemental two-dimensional (2D) direct band gap semiconductor with fascinating structural and electronic properties distinctively different from other 2D materials such as graphene and MoS2, is promising for novel…
We present a data-driven framework for the multiscale modeling of anisotropic finite strain elasticity based on physics-augmented neural networks (PANNs). Our approach allows the efficient simulation of materials with complex underlying…
In this letter, we show that a new class of two-dimensional phosphorus allotropes can be constructed via assembling the previously proposed ultrathin metastable phosphorus nanotube into planar structures in different stacking orientations.…
Deployable structures, essential across various engineering applications ranging from umbrellas to satellites, are evolving to include soft, morphable designs where geometry drives transformation. However, a major challenge for soft…
The mechanical behavior of closed-cell foams in compression is analyzed by means of the finite element simulation of a representative volume element of the microstructure. The digital model of the foam includes the most relevant details of…
This work proposes a new efficient approach for calculating the bending stiffness of two-dimensional materials using simple atomistic tests on small periodic unit cells. The tests are designed such that bending deformations are dominating…
The variational discrete element method developed in [28] for dynamic elasto-plastic computations is adapted to compute the deformation of elastic Cosserat materials. In addition to cellwise displacement degrees of freedom (dofs), cellwise…
In this paper the relaxed micromorphic material model for anisotropic elasticity is used to describe the dynamical behavior of a band-gap metamaterial with tetragonal symmetry. Unlike other continuum models (Cauchy, Cosserat, second…
Hexagonal boron nitride (hBN) and black phosphorus (bP) are crystalline materials that can be seen as ordered stackings of two-dimensional layers, which lead to outstanding anisotropic physical properties. The knowledge of the thermal…
Based on ab initio evolutionary crystal structure search computation, we report a new phase of phosphorus called green phosphorus ({\lambda}-P), which exhibits the direct band gaps ranging from 0.7 to 2.4 eV and the strong anisotropy in…
Hard-magnetic soft materials (HMSMs) are particulate composites that consist of a soft matrix embedded with particles of high remnant magnetic induction. Since the application of an external magnetic flux induces a body couple in HMSMs, the…
A novel modelling technique using finite element analysis to mimic the mechanoresponse of cell-laden biomaterial is proposed for the use in bioinks and other tissue engineering applications. Here a hydrogel-based composite biomaterial…
The identification of the crystalline axis of anisotropic black phosphorus (BP) is key for the study of its physical properties and for its optical and electronic applications. Herein, we show that by applying an in-plane uniaxial strain…