arXiv subjects

Hossein Darban

Publications and source records attributed to Hossein Darban.

5 recordsLinked to original sources

arXiv2026

Mechanisms of Nanoscroll Formation and Particle Encapsulation in Janus MXenes

Morphology transfer of 2D Janus MXenes into nanoscrolls unlocks unusual properties. Although a scalable synthesis route has been experimentally verified, the atomistic mechanism underlying nanoscroll formation remains poorly understood. We use large-scale reactive molecular dynamics simulations, validated against density functional theory (DFT) and experimental structural and elastic properties, to investigate stability and quantify the driving forces and geometry governing nanoscroll formation in three Janus MXenes, (Tx)Ti2C(Ty), where (Tx) and (Ty) denote the bottom and top surface terminations among bare (-b), -O, and -OH. Both square and infinitely wide flakes with lengths ranging from 10 to over 120 nm are simulated. We find that 1-7% lattice-induced strain generates a bending moment in these structures. The sheet scrolls, curves, or forms a nanotube depending on the resulting curvature and initial sheet size. For MXenes with an initial length of 120 nm, multiwalled nanoscrolls form with interlayer distances of around 0.7 nm and inner diameters of about 7 nm for (O)Ti2C(OH) and (b)Ti2C(OH), whereas (b)Ti2C(O) instead produces a much larger interlayer distance of around 1.7 nm and an inner diameter exceeding 20 nm. We show that spontaneous scrolling of a Janus MXene in the presence of an anchored nanoparticle produces a core@shell composite, in which the particle locally deforms the nanoscroll and widens the interlayer channels. This locally tunable, enlarged interlayer spacing offers a promising design route for MXene-based energy-storage electrodes. However, our simulations reveal H2 gas release during encapsulation, which promotes nanobubble formation that can reduce battery life.

cond-mat.mtrl-sci↗

arXiv2026

Modeling Compressive Instability in Two-Dimensional Ti2COx MXenes

In practical applications, MXenes are often subjected to a variety of loads, including compression. While their mechanical response under different loading conditions, such as tensile loading, has been extensively studied, their compressive instability remains largely unexplored. The compressive and post-buckling behavior of Ti2C and Ti2CO2 MXene nanosheets is studied using molecular dynamics (MD) simulations and a nonlocal formulation. The employed interatomic potential is first validated against experimental and density functional theory (DFT) data for structural and mechanical properties. The results indicate that classical continuum mechanics underestimates the buckling strains, whereas the nonlocal formulation adequately captures the observed response. A systematic examination of various defect types up to a defect fraction of 3% reveals that while isolated point defects primarily reduce the critical buckling stress, vacancy clusters significantly alter the buckling mode shapes. Lateral confinement pressure and oxygen surface termination substantially increase the buckling stress. Atomistic analysis reveals opposite stress states in the top and bottom Ti layers due to curvature-induced strain gradients. Under biaxial compression, the nanosheet buckles in a dome-like shape, whereas shear loads produce elliptical deflection modes. The presented findings may stimulate future studies on MXene morphological transformations, such as the development of nanotube, nanoscroll, and folded architectures.

cond-mat.mtrl-sci↗

arXiv2026

Auxetic Response in Two-Dimensional MXenes with Atomically Defined Perforations

Recent advances in nanoscale fabrication enable atomic-scale manipulation of two-dimensional (2D) materials by introducing engineered pores and perforations. This provides new opportunities to tailor functional properties of 2D materials for applications such as selective ion transport, desalination membranes, and molecular filtration. Despite this progress, the auxetic mechanical behavior of perforated 2D materials has received little attention. In this work, large-scale reactive molecular dynamics (MD) simulations, validated against experimental measurements and first-principles calculations, are employed to investigate the mechanical response of perforated monolayer titanium-based MXene metamaterials. Architectures containing rectangular perforations with straight ligaments and sinusoidally curved ligaments are systematically examined under uniaxial tension and compression over a range of geometric parameters and temperatures, from the onset of deformation to fracture. The results demonstrate that MXene metamaterials exhibit a tunable negative Poisson's ratio (NPR), which can be controlled through the perforation geometry and surface termination. Atomistic stress analysis reveals alternating in-plane shear stresses at the junctions that induce rotational deformation of the ligaments. This rotating-junction mechanism is coupled with out-of-plane deflections arising from the low bending rigidity of atomically thin materials, producing complex three-dimensional deformations. Comparison with graphene metamaterials indicates that the perforation geometry governs qualitative auxetic trends, whereas intrinsic material properties determine quantitative responses. These findings identify MXenes as a versatile candidate for the design of tunable 2D mechanical metamaterials and provide atomistic insight into the interplay between geometry, bending rigidity, and auxetic deformation mechanisms.

cond-mat.mtrl-sci↗

arXiv2024

Modeling Frequency Shifts in Small-Scale Beams with Multiple Eccentric Masses

Studying the dynamics of small-scale beams with attached particles is crucial for sensing applications in various fields, such as bioscience, material science, energy storage devices, and environmental monitoring. Here, a stress-driven nonlocal model is presented for the free transverse vibration of small-scale beams carrying multiple masses taking into account the eccentricity of the masses relative to the beam axis. The results show excellent agreement with the experimental and numerical data in the literature. New insights into the frequency shifts and mode shapes of the first four vibrational modes of stress-driven nonlocal beams with up to three attached particles are presented. The study investigates the inverse problem of detecting the location and mass of an attached particle based on natural frequency shifts. The knowledge acquired from the present study provides valuable guidance for the design and analysis of ultrasensitive mechanical mass sensors.

physics.ins-det↗

arXiv2023

Effects of multiple edge cracks, shear force, elastic foundation, and boundary conditions on bucking of small-scale pillars

The buckling instability of micro- and nanopillars can be an issue when designing intelligent miniaturized devices and characterizing composite materials reinforced with beam-like particles on the small-scale. Analytical modeling of the buckling of miniaturized pillars is especially important due to the difficulties in conducting experiments. Here, a well-posed stress-driven nonlocal model is developed, which allows the calculation of the critical loads and buckling configurations of the miniaturized pillars on an elastic foundation and with arbitrary numbers of edge cracks. The discontinuities in bending slopes and deflection at the damaged cross-sections due to the edge cracks are captured through the incorporation of both rotational and translational springs. A comprehensive analysis is conducted to investigate the instability of pillars containing a range of one to four cracks. This analysis reveals interesting effects regarding the influence of crack location, nonlocality, and elastic foundation on the initial and subsequent critical loads and associated buckling configurations. The main findings are: (i) the shielding and amplification effects related to a system of cracks become more significant as the dimensions of pillars reduce, (ii) the influence of the shear force at the damaged cross-section related to the translational spring must not be neglected when dealing with higher modes of buckling and long cracks, (iii) an elastic foundation decreases the effects of the cracks and size dependency on the buckling loads, and (iv) the effects of the edge cracks on the critical loads and buckling configurations of the miniaturized pillars are highly dependent on the boundary conditions.

cond-mat.soft↗