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As a nontrivial solid state of matter, the glassy-crystal state embraces physical features of both crystalline and amorphous solids, where a long-range ordered periodic structure formed by the mass centers of constituent molecules…
Schwarzites are porous crystalline structures with Gaussian negative curvature. In this work, we investigated the mechanical behavior and energy absorption properties of two carbon-based diamond schwarzites (D688 and D8bal). We carried out…
Metallic glasses are formed by splat-cooling; this ensures that atomic motions are arrested before the latent heat of solidification can be extracted. Glass is defined as a higher disorder metastable state with arrested kinetics. Arrested…
The conductance through a quantum point contact created by a sharp and hard metal tip on the graphite surface has features which to our knowledge have not been encountered so far in metal contacts or in nanowires. In this paper we first…
For materials science, diamond crystals are almost unrivaled for hardness and a range of other properties. Yet, when simply abstracting the carbon bonding structure as a geometric bar-and-joint periodic framework, it is far from rigid. We…
Crystal plasticity occurs by deformation bursts due to the avalanche-like motion of dislocations. Here we perform extensive numerical simulations of a three-dimensional dislocation dynamics model under quasistatic stress-controlled loading.…
We examine nonequilibrium features of collapse behavior in model polymers with competing crystallization and glass transitions using extensive molecular dynamics simulations. By comparing to "colloidal" systems with no covalent bonds but…
Bimetallic catalysts provide new routes toward sustainable ammonia synthesis, but the structural dynamics controlling their performance under real-world conditions remain poorly understood. Here, we combine in situ gas-cell and multimodal…
When flat or on a firm mechanical substrate, the atomic composition and atomistic structure of two-dimensional crystals dictate their chemical, electronic, optical, and mechanical properties. These properties change when the two-dimensional…
Graphite is one of the most chemically inert materials. Its elementary constituent, monolayer graphene, is generally expected to inherit most of the parent material's properties including chemical inertness. Here we show that, unlike…
The structure of graphite-like BCx phases (x = 1, 1.5, 3, 4, 32) has been studied using conventional X-ray diffraction. The results have been obtained, which unambiguously point to turbostratic (one- dimensionally disordered) structure of…
We unveil the diamondization mechanism of few-layer graphene compressed in the presence of water, providing robust evidence for the pressure-induced formation of 2D diamond. High-pressure Raman spectroscopy provides evidence of a phase…
Cadmium selenide (CdSe) is an inorganic semiconductor with unique optical and electronic properties that made it useful in various applications, including solar cells, light-emitting diodes, and biofluorescent tagging. In order to…
Fracture in aluminum alloys with precipitates involves at least two mechanisms, namely, ductile fracture of the aluminum-rich matrix and brittle fracture of the precipitates. In this work, a coupled crystal plasticity-phase field model for…
Molecular dynamics simulations at a constant electric potential are an essential tool to study electrochemical processes, providing microscopic information on the structural, thermodynamic, and dynamical properties. Despite the numerous…
We perform molecular dynamics (MD) simulations of the crystallization process in binary Lennard-Jones systems during heating and cooling to investigate atomic-scale crystallization kinetics in glass-forming materials. For the cooling…
We demonstrate a machine learning-based approach which predicts the properties of crystal structures following relaxation based on the unrelaxed structure. Use of crystal graph singular values reduces the number of features required to…
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…
Hydrothermal synthesis offers an economical and scalable way to produce nanodiamonds under relatively mild, low-pressure and low-temperature conditions. However,its sustainability and the detailed mechanisms behind diamond formation in such…
Extreme pressures and temperatures create conditions that allow even hard and brittle materials to deform plastically. Despite extensive research, the upper limits of flow strength, the resistance to plastic flow, remain uncertain, and the…