相关论文: Mechanical behavior, bonding nature, and defect pr…

Molybdenum disulfide (MoS$_2$) is a prototypical layered transition-metal dichalcogenide whose electrocatalytic performance is governed by a delicate balance between crystallinity, defect density, and electronic conductivity. Here we report…

We experimentally study the surface roughness and the lateral friction force in single-layer MoS2 crystals deposited on different substrates: SiO2, mica and hexagonal boron nitride (h-BN). Roughness and sliding friction measurements are…

Three novel precipitation strengthened bcc alloys which exhibit a smooth microstructural gradient with composition have been fabricated in bulk form by induction casting. All three alloys are comprised of a mixture of disordered A2-(Fe, Cr)…

The compressive and post-buckling behavior of Ti2C and Ti2CO2 MXene nanosheets is studied using large-scale reactive molecular dynamics simulations. Nanosheets are subjected to uniaxial, biaxial, and shear loads to investigate their…

The physical characteristics of the novel chalcogenide MAX phase Hf2SeC have been investigated using the DFT method. The obtained lattice constant and elastic constants (Cij) are compared with previous results to check the consistency of…

We carried out fully-atomistic reactive molecular dynamics simulations to study the elastic properties and fracture patterns of transition metal dichalcogenide (TMD) MoX2 (X=S, Se, Te) membranes, in their 2H and 1T phases, within the…

The new structures, Cmc2$_1$-Si$_2$P$_2$X (X=S, Se, Te, and Po), are predicted, and their mechanical, electronic and optical properties are investigated with the density functional theory, by first principles calculations. The elastic…

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…

Single layer (SL) two-dimensional transition metal dichalcogenides (TMDs), such as MoS2, ReS2, WSe2, and MoTe2 have now become the focus of intensive fundamental and applied researches due to their intriguing and tunable physical…

The mechanical properties of layered, hexagonal-structured MAX phases often show the combined merits of metals and ceramics, making them promising material candidates for safety critical applications. While their unique mechanical…

While 2D materials attract considerable interests for their exotic electronic and mechanical properties, their phase behaviour is still largely not understood. This work focuses on (Mo:Ti)S$_2$ binary alloys which have captured the interest…

Using first-principles density functional calculations, a systematic study on the elastic properties for all known superconducting MAX phases (Nb2SC, Nb2SnC, Nb2AsC, Nb2InC, Mo2GaC and Ti2InC) was performed. As a result, the optimized…

The incorporation of o-MAX phases, characterized by out-of-plane atomic arrangements, provides valuable extensions to the MAX phase family, driven by their superior thermomechanical properties, which are suitable for high-temperature…

Industrial upscaling frequently results in a different coating microstructure than the laboratory prototypes presented in the literature. Here, we investigate the wear behavior of physical vapor deposited (PVD) MoS2 coatings: A dense,…

Transition metal dichalcogenides are known to possess large optical nonlinearities and driving these materials at high intensities is desirable for many applications. Understanding their optical responses under repetitive intense excitation…

The high pressure structural and electronic evolution of bulk MoS$_2$, an important transition metal layered dichalchogenide, is currently under active investigation. Recent theoretical and experimental work predicted and verified a 2H$_c…

We explore the adsorption of MoS2 on a range of metal substrates by means of first-principles density functional theory calculations. Including van der Waals forces in the density functional is essential to capture the interaction between…

We report on the first successful growth of single crystals of the noncentrosymmetric superconductor Mo$_3$Al$_2$C obtained by means of a cubic-anvil, high-pressure and high-temperature technique. Composition, structure, and normal-state…

Atomic vacancies, such as chalcogen vacancies in 2D TMDs, are important in changing the host material's electronic structure and transport properties. We present a straightforward one-step method for growing monolayer MoS2 utilizing…

Structural and mechanical properties of B12-based orthorhombic metal carboborides are studied on the basis of first principle DFT approach. The simulations predict the existence of a new family of phases of the composition MeC2B12 (Me=Mg,…