Density functional theory calculation of the properties of carbon vacancy defects in silicon carbide

As a promisingmaterial for quantumtechnology, silicon carbide (SiC) has attracted great interest inmaterials science. Carbon vacancy is a dominant defect in 4H-SiC. Thus, understanding the properties of this defect is critical to its application, and the atomic and electronic structures of the defects needs to be identified. In this study, density functional theorywas used to characterize the carbon vacancy defects in hexagonal (h) and cubic (k) lattice sites. The zero-phonon line energies, hyperfine tensors, and formation energies of carbon vacancies with different charge states (2-, -, 0,+ and 2+) in different supercells (72, 128, 400 and 576 atoms)were calculated using standard Perdew-Burke-Ernzerhof and Heyd-Scuseria-Ernzerhof methods. Results show that the zero-phonon line energies of carbon vacancy defects are much lower than those of divacancy defects, indicating that the former is more likely to reach the excited state than the latter. The hyperfine tensors of VC+(h) and VC+(k) were calculated. Comparison of the calculated hyperfine tensor with the experimental results indicates the existence of carbon vacancies in SiC lattice. The calculation of formation energy shows that the most stable carbon vacancy defects in the material are VC2+(k), VC+(k), VC(k), VC-(k) and VC2-(k) as the electronic chemical potential increases.Peer reviewe

Molecular dynamics simulation of helium ion implantation into silicon and its migration

In this paper, a model of helium ion implanted monocrystalline Si was constructed by using molecular dynamics (MD) simulation method to study the interaction mechanism of helium ion with monocrystalline Si and helium ion migration. In order to study the damage effect of helium ion implantation on monocrystalline Si, identify diamond structure (IDS), radial distribution function, temperature analysis were calculated and analyzed. The effects of ion doses, beam currents and energies on the damage were studied. Helium ion implanted Si with ion doses of 1 x 10(14)/cm(2) was subsequently heated to 300 K. MD simulation results indicated that IDS damage induced by ion implantation was positively correlated with ion doses as the ion implantation increased to 1 x 10(14)/cm(2). The mean-square displacement of helium atoms was calculated during the temperature rising to 300 K. It was found that the high permeability of helium atoms in Si and the acceleration of atomic thermal motion owing to elevated temperature as well as the existence of larger stress would be helpful to the migration of implant helium atoms.Peer reviewe

Nanocutting mechanism of 6H-SiC investigated by scanning electron microscope online observation and stress-assisted and ion implant-assisted approaches

Nanocutting mechanism of single crystal 6H-SiC is investigated through a novel scanning electron microscope setup in this paper. Various undeformed chip thicknesses on (0001) orientation are adopted in the nanocutting experiments. Phase transformation and dislocation activities involved in the 6H-SiC nanocutting process are also characterized and analyzed. Two methods of stress-assisted and ion implant-assisted nanocutting are studied to improve 6H-SiC ductile machining ability. Results show that stress-assisted method can effectively decrease the hydrostatic stress and help to activate dislocation motion and ductile machining; ion implant-induced damages are helpful to improve the ductile machining ability from MD simulation and continuous nanocutting experiments under the online observation platform.Peer reviewe

Large Virtual Transboundary Hazardous Waste Flows: The Case of China

The Basel Convention and prior studies mainly focused on the physical transboundary movements of hazardous waste (transporting waste from one region to another for cheaper disposal). Here, we take China, the world's largest waste producer, as an example and reveal the virtual hazardous waste flows in trade (outsourcing waste by importing waste-intensive products) by developing a multiregional input-output model. Our model characterizes the impact of international trade between China and 140 economies and China's interprovincial trade on hazardous waste generated by 161,599 Chinese enterprises. We find that, in 2015, virtual hazardous waste flows in China's trade reached 26.6 million tons (67% of the national total), of which 31% were generated during the production of goods that were ultimately consumed abroad. Trade-related production is much dirtier than locally consumed production, generating 26% more hazardous waste per unit of GDP. Under the impact of virtual flows, 40% of the waste-intensive production and relevant disposal duty is unequally concentrated in three Chinese provinces (including two least-developed ones, Qinghai and Xinjiang). Our findings imply the importance of expanding the scope of transboundary waste regulations and provide a quantitative basis for introducing consumer responsibilities. This may help relieve waste management burdens in less-developed "waste havens"

Large Virtual Transboundary Hazardous Waste Flows:The Case of China

The Basel Convention and prior studies mainly focused on the physical transboundary movements of hazardous waste (transporting waste from one region to another for cheaper disposal). Here, we take China, the world’s largest waste producer, as an example and reveal the virtual hazardous waste flows in trade (outsourcing waste by importing waste-intensive products) by developing a multiregional input–output model. Our model characterizes the impact of international trade between China and 140 economies and China’s interprovincial trade on hazardous waste generated by 161,599 Chinese enterprises. We find that, in 2015, virtual hazardous waste flows in China’s trade reached 26.6 million tons (67% of the national total), of which 31% were generated during the production of goods that were ultimately consumed abroad. Trade-related production is much dirtier than locally consumed production, generating 26% more hazardous waste per unit of GDP. Under the impact of virtual flows, 40% of the waste-intensive production and relevant disposal duty is unequally concentrated in three Chinese provinces (including two least-developed ones, Qinghai and Xinjiang). Our findings imply the importance of expanding the scope of transboundary waste regulations and provide a quantitative basis for introducing consumer responsibilities. This may help relieve waste management burdens in less-developed “waste havens”

MD simulation of stress-assisted nanometric cutting mechanism of 3C silicon carbide

Purpose This paper aims to reveal the mechanism for improving ductile machinability of 3C-silicon carbide (SiC) and associated cutting mechanism in stress-assisted nanometric cutting. Design/methodology/approach Molecular dynamics simulation of nano-cutting 3C-SiC is carried out in this paper. The following two scenarios are considered: normal nanometric cutting of 3C-SiC; and stress-assisted nanometric cutting of 3C-SiC for comparison. Chip formation, phase transformation, dislocation activities and shear strain during nanometric cutting are analyzed. Findings Negative rake angle can produce necessary hydrostatic stress to achieve ductile removal by the extrusion in ductile regime machining. In ductile-brittle transition, deformation mechanism of 3C-SiC is combination of plastic deformation dominated by dislocation activities and localization of shear deformation. When cutting depth is greater than 10 nm, material removal is mainly achieved by shear. Stress-assisted machining can lead to better quality of machined surface. However, there is a threshold for the applied stress to fully gain advantages offered by stress-assisted machining. Stress-assisted machining further enhances plastic deformation ability through the active dislocations' movements. Originality/value This work describes a stress-assisted machining method for improving the surface quality, which could improve 3C-SiC ductile machining ability.Peer reviewe

Topic review : Application of raman spectroscopy characterization in micro/nano-machining

The defects and subsurface damages induced by crystal growth and micro/nano-machining have a significant impact on the functional performance of machined products. Raman spectroscopy is an efficient, powerful, and non-destructive testing method to characterize these defects and subsurface damages. This paper aims to review the fundamentals and applications of Raman spectroscopy on the characterization of defects and subsurface damages in micro/nano-machining. Firstly, the principle and several critical parameters (such as penetration depth, laser spot size, and so on) involved in the Raman characterization are introduced. Then, the mechanism of Raman spectroscopy for detection of defects and subsurface damages is discussed. The Raman spectroscopy characterization of semiconductor materials’ stacking faults, phase transformation, and residual stress in micro/nano-machining is discussed in detail. Identification and characterization of phase transformation and stacking faults for Si and SiC is feasible using the information of new Raman bands. Based on the Raman band position shift and Raman intensity ratio, Raman spectroscopy can be used to quantitatively calculate the residual stress and the thickness of the subsurface damage layer of semiconductor materials. The Tip-Enhanced Raman Spectroscopy (TERS) technique is helpful to dramatically enhance the Raman scattering signal at weak damages and it is considered as a promising research field

Thin-water-film-enhanced TiO2-based catalyst for CO2 hydrogenation to formic acid

Carbon dioxide (CO) hydrogenation can not only mitigate global warming, but also produce value-added chemicals. Herein, we report a novel three-phase catalytic system with an generated and dynamically updated thin water film covered on the noble-metal-free TiO-based catalyst for highly efficient CO hydrogenation, realizing a four-time enhancement compared with that with the catalyst suspended in water. The water film plays dual roles by directly participating in the reaction and removing the produced oxygenates (mainly formic acid) from the catalyst surface by dissolution. These results demonstrate an effective design for CO hydrogenation, which will open a new door to three-phase catalysis