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Molecular dynamics simulations have been performed to understand the influence of temperature on the tensile deformation and fracture behavior of $<$111$>$ BCC Fe nanowires. The simulations have been carried out at different temperatures in…
Recently, two-dimensional monolayer MoSi2N4 with hexagonal structure was successfully synthesized in experiment (Hong et al 2020 Science 369, 670). The fabricated monolayer MoSi2N4 is predicted to have excellent mechanical properties.…
Monolayers (ML) of Group-6 transition-metal dichalcogenides (TMDs) are semiconducting two-dimensional materials with direct bandgap, showing promising applications in various fields of science and technology, such as nanoelectronics and…
This article reports results concerning the fracture of a 2d triangular lattice of atoms linked by springs. The lattice is submitted to controlled strain tests and the influence of both porosity and temperature on failure is investigated.…
Monolayer transition metal dichalcogenides (TMDs) support robust excitons in the visible to near-infrared spectral range. Their reduced dielectric screening results in large binding energies, and combined with a direct bandgap in monolayer…
The topological Weyl semimetal MoTe2, in the orthorhombic phase, is an important system both from the point of view of fundamental physics and potential applications. In this study we have investigated the elastic, electronic, bonding and…
Silicene is an intriguing silicon allotrope with a honeycomb lattice structure similar to graphene with slightly buckled geometry. Molybdenum disulfide (MoS2), on the other hand, is a significant 2D transition metal dichalcogenide that has…
We report a molecular dynamics study on the tensile mechanics of graphene as gradually rotating the tensile direction from armchair to zigzag direction, covering the complete range of chiral directions which has never been explored so far.…
The mechanical behaviour of many materials, including polymers or natural materials, significantly depends on the rate of deformation. As a consequence, a rate-dependent ductile-to-brittle fracture transition may be observed. For…
The role of layer disorder is important in establishing the topological phases of MoTe${_2}$. A rich tapestry of atomic ordering influences the structural phase transitions (SPTs), but there is little understanding of the mechanistic…
We synthesized distorted octahedral(T') molybdenum ditelluride (MoTe2) and investigated its vibrational properties with Raman spectroscopy, density functional theory and symmetry analysis. Compared to the results from high temperature…
We performed polarized Raman spectroscopy on mechanically exfoliated few-layer MoTe2 samples and observed both 1T' and Td phases at room temperature. Few-layer 1T' and Td MoTe2 exhibited a significant difference especially in interlayer…
Molybdenum disulfide (MoS2) is a highly attractive 2D material due to its interesting electronic properties. Recent experimental advances confirm the possibility of further tuning the electronic properties of MoS2 through the fabrication of…
The mechanical and electronic properties of transition metal dichalcogenide (TMD) monolayers corresponding to transition groups IV, VI, and X are explored under mechanical bending from first principles calculations using the strongly…
Tungsten ditelluride (WTe2) is a layered material that exhibits excellent magnetoresistance and thermoelectric behaviors, which are deeply related with its distorted orthorhombic phase that may critically affect the lattice dynamics. Here,…
Artificially twisted heterostructures of semiconducting transition metal dichalcogenides (TMDs) offer unprecedented control over their electronic and optical properties via the spatial modulation of interlayer interactions and structural…
We report a study of the temperature and stress dependence of the friction associated with a relative motion of two masses of solid $^4$He in contact. The situation where "two masses" coupled only by friction exists emerges spontaneously…
Thermally-activated $\small{\nicefrac{1}{2}}<111>$ screw dislocation motion is the controlling plastic mechanism at low temperatures in body-centered cubic (bcc) crystals. Motion proceeds by the nucleation and propagation of atomic-sized…
First principles density functional theory based calculations have been performed to investigate the strain and temperature induced tunability of the thermoelectric properties of monolayer (ML) MoS$_2$. Modifications in the electronic and…
Me-graphene (MeG) is a novel two-dimensional (2D) carbon allotrope. Due to its attractive electronic and structural properties, it is important to study the mechanical behavior of MeG in its monolayer and nanotube topologies. In this work,…