Related papers: Predicting nanocrystal morphology governed by inte…
Nanoparticles usually exhibit pronounced anisotropic properties, and a close insight into the atomic-scale deformation mechanisms is of great interest. In present study, atomic simulations are conducted to analyze the compression of bcc…
The equilibrium shape of crystals is a fundamental property of both aesthetic appeal and practical import. It is also a visible macro-manifestation of the underlying atomic-scale forces and chemical makeup, most conspicuous in…
We prove a qualitative and a quantitative stability of the following rigidity theorem: an anisotropic totally umbilical closed hypersurface is the Wulff shape. Consider $n \geq 2$, $p\in (1, \, +\infty)$ and $\Sigma$ an $n$-dimensional,…
Substrate wettability alteration induced control over crack formation process in thin colloidal films has been addressed in the present study. Colloidal nanosuspension (53nm, mean particle diameter) droplets have been subjected to natural…
The wear-driven structural evolution of nanocrystalline Cu was simulated with molecular dynamics under constant normal loads, followed by a quantitative analysis. While the microstructure far away from the sliding contact remains unchanged,…
Higher OH concentration is identified in tetragonal barium titanate (BaTiO$_3$) nanorods synthesized by a hydrothermal method with 10 vol% ethylene glycol solvent [Inada, M. $et$ $al$. $Ceram.$ $Int.$ $2015$, $41$, 5581-5587]. This is…
In this work, we conducted molecular dynamics simulations to study the fracture mechanism of ice crystals in a bulk phase and at ice-ice interfaces at the atomistic scale. We show that there exists a narrow disordered interfacial layer…
Nonlinear mechanics of solids is an exciting field that encompasses both beautiful mathematics, such as the emergence of instabilities and the formation of complex patterns, as well as multiple applications. Two-dimensional crystals and van…
The effects of cobalt incorporation in spherical heterostructured iron oxide nanocrystals (NCs) of sub-critical size have been explored by colloidal chemistry methods. Synchrotron X-ray total scattering methods suggest that cobalt (Co)…
Low-dimensional nanostructures such as nanotubes, nanoscrolls, and nanofilms have found applications in a wide variety of fields such as photocatalysis, sensing, and drug delivery. Recently, Chu et al. demonstrated that nanoscrolls of Mo…
The surface composition of polycrystalline niobium-doped strontium titanate (SrTiO3 : Nb) is studied using X-ray photoelectron emission microscopy (XPEEM) for many grain orientations in order to characterise the surface chemistry with high…
Graphene supported on a substrate in contact with water underpins a wide range of processes and technologies, yet its wettability remains controversial. Understanding how substrate charges and graphene's properties influence water…
The replacement of SiO2 by so-called high-k oxides is one of the major challenges for the semiconductor industry to date. Based on electronic structure calculations and ab-initio molecular dynamics simulations, we are able to provide a…
The case study of a 32-atoms Si nanocrystallite (NC) embedded in a SiO2 matrix, both crystalline and amorphous, or free-standing with different conditions of passivation and strain is analyzed through ab-initio approaches. The Si32/SiO2…
Two-level modeling for nanoscale pattern formation on silicon target by Ar$^+$ ion sputtering is presented. Phase diagram illustrating possible nanosize surface patterns is discussed. Scaling characteristics for the structure wavelength…
Cobalt-based alloys with {\gamma}/{\gamma}' microstructures have the potential to become the next generation of superalloys, but alloy compositions and processing steps must be optimized to improve coarsening, creep, and rafting behavior.…
The morphology transition from the thermodynamically favorable to the unfavorable phase during growth of free-standing copper nanoclusters is studied by molecular dynamics simulations. We give a detailed description of the kinetics and…
Ion irradiation during film growth has a strong impact on structural properties. Linear stability analysis is employed to study surface instabilities during ion-assisted growth of binary alloys. An interplay between curvature-dependent…
The method of molecular dynamics and molecular mechanics has been used to numerically simulate the formation of wrinkle systems during compression of a graphene sheet lying on a flat solid substrate. It is shown that under uniaxial…
We study the equilibrium shape, shape transitions and optimal size of strained heteroepitaxial nanoislands with a two-dimensional atomistic model using simply adjustable interatomic pair potentials. We map out the global phase diagram as a…