The introduction of defects in graphene will affect the mechanical and electrical properties composite interface. We investigate effect Stone–Wales (S-W), single-vacancy (S-V), double-vacancy (D-V) on interface copper/graphene/copper (Cu/Gr/Cu) sandwich models using first-principles study. results indicate that most forming Cu/Gr/Cu have lower formation energy than free slab. is beneficial to e...

We provide a semiquantitative tool, derived from first-principles simulations, for answering the question of whether certain types of defects in solid 4He support mass superflow. Although ideal crystals of 4He are not supersolid, the gap for vacancy creation closes when applying a moderate stress. While a homogeneous system becomes unstable at this point, the stressed core of crystalline defect...

Transition metal defects were studied in different polytypes of silicon carbide (SiC) by ab initio supercell calculations. We found asymmetric split-vacancy (ASV) complexes for these defects that preferentially form at only one site in hexagonal polytypes, and they may not be detectable at all in cubic polytype. Electron spin resonance study demonstrates the existence of ASV complex in niobium ...

The beneficial effect of boron on the mechanical properties of austenitic stainless steels is well documented [1, 2]. A number of studies have confirmed that boron segregates to grain boundaries, in a variety of steels and nickel-base alloys (for example, [3, 4, 5]). Segregation of boron is known to occur via two mechanisms (for example, [1]): Equilibrium segregation is caused by the high bindi...

Stability test of nanotubes with presence of single vacancies has been performed by means of tight-binding molecular dynamics and electron–ion dynamics within the framework of the density functional theory. A 4 ( A diameter nanotube having a single vacancy with three dangling bonds has been found to retain its cylindrical shape under high temperature around 4000 K; despite its large internal st...

The influence of the structural detail and defects on the thermal and electronic transport properties of graphene nanoribbons (GNRs) is explored by molecular dynamics and non-equilibrium Green's function methods. A variety of randomly oriented and distributed defects, single and double vacancies, Stone-Wales defects, as well as two types of edge form (armchair and zigzag) and different edge rou...

Both energy band and charge separation and transfer are the crucial affecting factor for a photochemical reaction. Herein, the BiOCl nanosheets without and with surface bismuth vacancy (BOC, V-BOC) are prepared by a simple hydrothermal method. It is found that the new surface defect states caused by bismuth vacancy have greatly up-shifted the valence band and efficiently enhanced the separation...

In the energy-structure paradigm, we analyzed the defects that can arise in tetragonal zirconium oxide (T-ZrO2) involving the hydrogen atom or the hydrogen molecule using density functional theory. Our results indicate that the dominant hydrogen defect under reducing conditions is H(·)(0), a complex formed between the hydride ion and a doubly charged oxygen vacancy. This result is consistent wi...