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Patchy nanocubes are intriguing materials with simple shapes and space-filling and multidirectional bonding properties. Previous studies have revealed various mesoscopic structures such as colloidal crystals in the solid regime and rod-like…
In this work, we present an efficient framework that combines machine learning potential (MLP) and metadynamics to explore multi-dimensional free energy surfaces for investigating solid-solid phase transition. Based on the spectral…
We report the discovery of scaling in the mesoscale magnetic microstructure of bulk ferromagnets. Supported by analytical micromagnetic theory, we introduce the field-dependent scaling length $l_{\mathrm{C}}(H)$, which describes the…
In contrast to bulk materials, nanoscale crystal growth is critically influenced by size- and shape-dependent properties. However, it is challenging to decipher how stoichiometry, in the realm of mixed-valence elements, can act to control…
The monomer surface mobility is the single most important parameter that decides the nucleation density and morphology of islands during thin film growth. During template-assisted surface growth in particular, low surface mobilities can…
Using large-scale atomistic simulations, dislocation mechanics in the presence of linear complexions are investigated in an Fe-Ni alloy, where the complexions appear as nanoparticle arrays along edge dislocation lines. When mechanical shear…
The crystal size distribution in polynuclear growth is numerically studied using a coupled map lattice model. The width of the size distribution depends on c/D, where c is the growth rate at interface sites and $D$ is the diffusion…
The structural evolution of a nano-powder by repeated dispersion and settling can lead to characteristic fractal substructures. This is shown by numerical simulations of a two-dimensional model agglomerate of adhesive rigid particles. The…
According to the classical laws of magnetism, the shape of magnetically soft objects limits the effective susceptibility. For example, spherical soft magnets cannot display an effective susceptibility larger than 3. Although this is true…
Deformation twinning is generally considered to be the primary mechanism for hexagonal close-packed (hcp) metals due to their limited slip systems. Recent microcompression experiments on hcp metals point to intriguing strong size effects on…
Nanoporous materials are characterized by their complex porous morphology illustrated by the presence of a solid network and voids. The fraction of these voids is characterized by the porosity of the structure, which influences the bulk…
Here we analyze multiple symmetry-inequivalent atomic configurations across the entire composition range of the isovalent and isostructural Mo$_x$W$_{1-x}$S$_2$ alloy using density-functional theory and Monte Carlo simulations. Our results…
A plastic crack model for smectic A liquid crystals under longitudinal shear is suggested. The solution of screw dislocation in smectic A is the key in which the correct result is just obtained by overcoming a longstanding puzzle [19]. We…
The kinetics of order-disorder transition of FePt nanoparticles during high temperature annealing is theoretically investigated. A model is developed to address the influence of large surface to volume ratio of nanoparticles on both the…
The mechanisms governing mechanical dissipation in amorphous tantala are studied at microscopic scale via Molecular Dynamics simulations, namely by mechanical spectroscopy in a wide range of temperature and frequency. We find that…
Polymeric nanoparticles (NPs) have a great application potential in science and technology. Their functionality strongly depends on their size. We present a theory for the size of NPs formed by precipitation of polymers into a bad solvent…
Atomic crystals with dislocations deform plastically at low stresses via dislocation glide. Whether dislocation glide occurs in macroscopic frictional granular media has remained unknown. The discrete element method is employed to simulate…
We investigate by numerical simulation the system size dependence of the shear delamination strength of thin elastic films. The films are connected to a rigid substrate by a disordered interface containing a pre-existing crack. The size…
In this study, the effect of ferrite grain size on the mechanical properties and dislocation behavior of dual-phase (DP) steel is investigated using dislocation-based crystal plasticity finite element analysis. DP steel, composed of a soft…
Comprehensive understanding of particle motion in microfluidic devices is essential to unlock novel technologies for shape-based separation and sorting of microparticles like microplastics, cells and crystal polymorphs. Such particles…