相关论文: Carbon Schwarzites Behavior Under Ballistic Impact…
How simple organic matter appeared on Earth and the processes by which it transformed into more evolved organic compounds, which ultimately led to the emergence of life, is still an open topic. Different scenarios have been proposed, the…
Nanoscrolls consist of sheets rolled up into a papyrus-like form. Their open ends produce great radial flexibility, which can be exploited for a large variety of applications, from actuators to hydrogen storage. They have been successfully…
Two-dimensional transition metal carbides and nitrides (MXenes) are a perspective group of materials with a broad palette of applications. Surface terminations are a product of the MXene preparation, and post-processing can also lead to…
All phases of matter, solid, liquid or gas, present some excess energy, compared to their bulk, at their interfaces with other materials. This excess of energy, known as the surface energy, is a fundamental property of matter and is…
The thriving area of synthetic carbon allotropes witnesses theoretic proposals and experimental syntheses of many new two-dimensional ultrathin structures, which are often achieved by careful arrangement of non-hexagon $\mathrm{sp^2}$…
Functionally graded porous plates have been validated as remarkable lightweight structures with excellent mechanical characteristics and numerous applications. With inspiration from the high strength-to-volume ratio of triply periodic…
Cu2ZnSnS4 (CZTS) is a promising material as an absorber in photovoltaic applications. The measured efficiency, however, is far from the theoretically predicted value for the known CZTS phases. To improve the understanding of this…
We investigate the effect of basal-plane stacking faults on the structural, electronic, and polarization properties of wurtzite GaN and ZnO. This theoretical study is performed within density-functional theory (DFT) using periodic hexagonal…
The formation mechanism of Brown Dwarfs (BDs), whether akin to stars or ejected planetary-mass objects, remains debated. We present the first 3D radiation-MHD simulations of magnetized, turbulent, gravitationally unstable low-mass cores…
We study a model of interacting particles in two dimensions to address the relation between crystal-crystal transformations and pressure-induced amorphization. On increasing pressure at very low temperature, our model undergoes a…
Graphene, the one-atom-thick sp2 hybridized carbon crystal, displays unique electronic, structural and mechanical properties, which promise a large number of interesting applications in diverse high tech fields. Many of these applications…
We investigate the structural, vibrational, and mechanical properties of jammed packings of deformable particles with shape degrees of freedom in three dimensions (3D). Each 3D deformable particle is modeled as a surface-triangulated…
During the carbonization process of raw polymer precursors, graphitic structures can evolve. The presence of these graphitic structures affects mechanical properties of the carbonized carbon fibers. To gain a better understanding of the…
The goal of this work is to investigate the optimality of the $d$-dimensional rock-salt structure, i.e., the cubic lattice $V^{1/d}\mathbb{Z}^d$ of volume $V$ with an alternation of charges $\pm 1$ at lattice points, among periodic…
Numerical simulations of asteroid break-ups, including both the fragmentation of the parent body and the gravitational interactions between the fragments, have allowed us to reproduce successfully the main properties of asteroid families…
Simulations have acted as a cornerstone to understand MOF/polymer interface structure, however, no molecular-level simulation has yet been performed at the nanoparticle scale. In this work, a hybrid MARTINI/Force Matching (FM) force field…
Energy absorbing materials, like foams used in protective equipment, are able to undergo large deformations under low stresses, reducing the incoming stress wave below an injury or damage threshold. They are typically effective in absorbing…
We use ultrafast electron crystallography to study structural changes induced in graphite by a femtosecond laser pulse. At moderate fluences of ~< 21mJ/cm^2, lattice vibrations are observed to thermalize on a time scale of ~8ps. At higher…
Moir\'e superlattices formed in stacks of two or more 2D crystals with similar lattice structures have recently become excellent platforms to reveal new physics in low-dimensional systems. They are, however, highly sensitive to the angle…
The rheological behavior of colloidal dispersions is of paramount importance in a wide range of applications, including construction materials, energy storage systems and food industry products. These dispersions consistently exhibit…