Anisotropic etching mechanisms of 4H-SiC:Experimental and first-principles insights

Molten-alkali etching has been widely used to reveal dislocations in 4H silicon carbide(4H-SiC),which has promoted the identification and statistics of dislocation density in 4H-SiC single crystals.However,the etching mechanism of 4H-SiC is limited misunderstood.In this letter,we reveal the anisotropic etching mechanism of the Si face and C face of 4H-SiC by combining molten-KOH etching,X-ray photoelectron spectroscopy(XPS)and first-principles investigations.The activation energies for the molten-KOH etching of the C face and Si face of 4H-SiC are calculated to be 25.09 and 35.75 kcal/mol,respectively.The molten-KOH etching rate of the C face is higher than the Si face.Combining XPS analysis and first-principles calculations,we find that the molten-KOH etching of 4H-SiC is proceeded by the cycling of the oxidation of 4H-SiC by the dissolved oxygen and the removal of oxides by molten KOH.The faster etching rate of the C face is caused by the fact that the oxides on the C face are unstable,and easier to be removed with molten alkali,rather than the C face being easier to be oxidized.

First-Principles Investigation of Charge Transfer Mechanism of B-Doped 3C-SiC Semiconductor Material

This study delves into the charge transfer mechanism of boron (B)-doped 3C-SiC through first-principles investigations. We explore the effects of B doping on the electronic properties of 3C-SiC, focusing on a 12.5% impurity concentration. Our comprehensive analysis encompasses structural properties, electronic band structures, and charge density distributions. The optimized lattice constant and band gap energy of 3C-SiC were found to be 4.373 Å and 1.36 eV respectively, which is in agreement with previous research (Bui, 2012;Muchiri et al., 2018). Our results show that B doping narrows the band gap, enhances electrical conductivity, and influences charge transfer interactions. The charge density analysis reveals substantial interactions between B dopants and surrounding carbon atoms. This work not only enhances our understanding of the material’s electronic properties, but also highlights the importance of charge density analysis for characterizing charge transfer mechanisms and their implications in the 3C-SiC semiconductors.

Design Principles and Mechanistic Understandings of Non-Noble-Metal Bifunctional Electrocatalysts for Zinc-Air Batteries

Zinc-air batteries(ZABs)are promising energy storage systems because of high theoretical energy density,safety,low cost,and abundance of zinc.However,the slow multi-step reaction of oxygen and heavy reliance on noble-metal catalysts hinder the practical applications of ZABs.Therefore,feasible and advanced non-noble-metal elec-trocatalysts for air cathodes need to be identified to promote the oxygen catalytic reaction.In this review,we initially introduced the advancement of ZABs in the past two decades and provided an overview of key developments in this field.Then,we discussed the work-ing mechanism and the design of bifunctional electrocatalysts from the perspective of morphology design,crystal structure tuning,interface strategy,and atomic engineering.We also included theoretical studies,machine learning,and advanced characterization technologies to provide a comprehensive understanding of the structure-performance relationship of electrocatalysts and the reaction pathways of the oxygen redox reactions.Finally,we discussed the challenges and prospects related to designing advanced non-noble-metal bifunctional electrocatalysts for ZABs.

Scientific principles for accelerating the Sustainable Development Goals

The Sustainable Development Goals(SDGs)are significantly off-course as we reach the midpoint of their 2030 deadline.From a scientific perspective,the critical challenge in achieving the SDGs lies in the need for more scientific principles to understand the complex socio-ecological systems(SES)and their interactions influencing the 17 SDGs.Here,we propose a scientific framework to clarify the common scientific principles and the rational treatment of diversity under these principles.The framework’s core is revealing the complex mechanisms underlying the achievement of each Sustainable Development Goal(SDG)and SDG interactions.Building upon the identified mechanisms,complex SES models can be established,and the implementation of SDGs can be formulated as a multi-objective optimization problem,seeking a compromise in competition between essential costs and desired benefits.Our framework can assist countries,and even the world in accelerating progress towards the SDGs.

Principles of Shiology——Revealing the Basic Rules of Human Shiance

The objective principles of shiology are mainly reflected in three fields as food acquisition, eaters' health and shiance order. Most of the objective principles in the field of food acquisition have been revealed by agronomy and foodstuff science. This research mainly focuses on 10 principles in the field of eaters' health and shiance order and in addition, there are also five lemmas that extend from the above principles. The 10 principles are the core theory of the shiology knowledge system, which play an important role in the objective principles revealed by human beings and constitute one of the basic principles of human civilization. Compared with the scientific principles of mathematics, physics, chemistry and economics, the principles of shiology have three characteristics as popularity, practicability and survivability. The principles of shiology in the field of eaters' health are all around us, and everyone can understand and master them. Using the principles of shiology can improve the healthy life span of 8 billion people. The principles of shiology in the field of shiance order is an important tool of social governance, which can reduce human social conflicts, reduce social involution, improve overall efficiency of social operation, and maintain the sustainable development of human beings.

International law obligations for the disposal of Fukushima nuclear-contaminated water under the principles of nuclear safety

The disposal of contaminated water from Japan’s Fukushima nuclear power plant is a significant international nuclear safety issue with considerable cross-border implications.This matter requires compliance not only with the law of the sea but also with the principles of nuclear safety under international law.These principles serve as the overarching tenet of international and China’s domestic nuclear laws,applicable to nuclear facilities and activities.The principle of safety in nuclear activities is fully recognized in international and domestic laws,carrying broad legal binding force.Japan’s discharge of nuclear-contaminated water into the sea violates its obligations under the principle of safety in nuclear activities,including commitments to optimum protection,as low as reasonably practicable,and prevention.The Japanese government and the International Atomic Energy Agency(IAEA)have breached the obligation of optimum protection by restricting the scope of assessments,substituting core concepts,and shielding dissenting views.In the absence of clear radiation standards,they have acted unilaterally without fulfilling the obligation as low as reasonably practicable principle.The discharge of Fukushima nuclear-contaminated water poses an imminent and unpredictable risk to all countries worldwide,including Japanese residents.Japan and the IAEA should fulfill their obligations under international law regarding disposal,adhering to the principles of nuclear safety,including optimum protection,the obligation as low as reasonably practicable,and prevention through multilateral cooperation.Specifically,the obligation to provide optimum protection should be implemented by re-evaluating the most reliable disposal technologies and methods currently available and comprehensively assessing various options.The standard of the obligation as low as reasonably practicable requires that the minimization of negative impacts on human health,livelihoods,and the environment should not be subordinated to considerations of cutting costs and expenses.Multilateral cooperation should be promoted through the establishment of sound multilateral long-term monitoring mechanisms for the discharge of nuclear-contaminated water,notification and consultation obligations,and periodic assessments.These obligations under international law were fulfilled after the accidents at the Three Mile Island and Chernobyl nuclear power plants.The implications of the principles of nuclear safety align with the concept of building a community of shared future for nuclear safety advocated by China.In cases of violations of international law regarding the disposal of nuclear-contaminated water that jeopardize the concept of a community of a shared future for nuclear safety,China can also rely on its own strength to promote the implementation of due obligations through self-help.

Fundamental Principles behind Climate Change

The attribution of climate change is complex,and the current mainstream view is more inclined towards human activities and carbon dioxide emissions from fossil fuels.Any complex problem is composed of basic principles.This article elaborates on the basic logic behind climate change(a global hot topic)through basic principles such as reaction types,carbon thermal properties of biomass energy,greenhouse gas attribution,ecological basic theory,and energy cycle.

Four Dimensions of Integrating Chinese Culture Into College English Teaching From the Perspective of Tyler’s Basic Principles

Integrating Chinese culture into college English can not only enhance students’humanities literacy and cultivate their cultural confidence,but also facilitate the inheritance and international dissemination of Chinese culture.Taking Tyler’s curriculum framework as the starting point,this paper analyzes some factors that affect the integration of Chinese culture into the college English teaching and proposes some strategies for the integration of Chinese culture into college English teaching by innovating teaching objectives,enriching teaching contents,transforming modes of course delivery,and reconstructing the assessment system.

Research on Teaching Methods of Flight Control Principles

With the rapid development of China’s civil aviation industry,the teaching method of operating knowledge of flight principles has changed greatly,which creates a good implementation environment to improve the safety of civil aviation in our country.At present,the main training content of air route transport pilots in China is basic aviation theory,initial flight training,airline modification,etc.The principles of flight control are an important part of basic aviation theoretical knowledge training,which will involve a large number of flight technology training content,instructors will also be based on the pilot type.Teaching flight control theory and practical knowledge requires relatively high theoretical learning ability of students,and the learning effect of this part of theoretical knowledge will directly affect the quality of subsequent learning,but also directly affect the effectiveness of flight training.This paper focuses on the analysis of the basic concepts of flight control,studies the existing problems in the teaching of flight control principles,summarizes the teaching measures of flight control principles,aiming to provide a reference to teaching personnel.

Research on the Course of Principles of Concrete Structure Design

Nowadays,education and teaching have become a hot topic,and teaching in colleges and universities is facing a brand-new development direction.Principles of Concrete Structure Design,as one of the main courses,transmits professional knowledge for students,enhances the students’professional ability,and further carries out in-depth research on the course to bring a better teaching effect for students.The article mainly focuses on the research of the principles of concrete structure design course,conducts an analysis of the teaching characteristics of the principles of concrete structure design course,and reasonably sets the teaching content from the optimization of the course teaching objectives;innovative course teaching methods can deepen the effect of knowledge understanding;reform of experimental practice teaching can lay down the effect of the internalization of knowledge,etc.The in-depth description and discussion of the relevant aspects of the research aim to provide guidelines for related research.

First-principles Investigation of the Structural, Electronic and Elastic Properties of Al_2Ca and Al_4Sr Phases in Mg-Al-Ca(Sr) Alloy

First-principles calculations have been carried out to investigate the structural stabilities, electronic structures and elastic properties of Mg17Al12, Al2Ca and Al4Sr phases. The optimized structural parameters are in good agreement with the experimental and other theoretical values. The calculated formation enthalpies and cohesive energies show that Al2Ca has the strongest alloying ability, and Al4Sr has the highest structural stability. The densities of states （DOS）, Mulliken electronic populations, and electronic charge density difference are obtained to reveal the underlying mechanism of structural stability. The bulk modulus, shear modulus, Young＇s modulus, and Poisson＇s ratio are estimated from the calculated elastic constants. The mechanical properties of these phases are further analyzed and discussed. The Gibbs free energy and Debye temperature are also calculated and discussed.

Lithium nitrate regulated carbonate electrolytes for practical Li-metal batteries: Mechanisms, principles and strategies

Li-metal batteries(LMBs)regain research prominence owing to the ever-increasing high-energy requirements.Commercially available carbonate electrolytes exhibit unfavourable parasitic reactions with Limetal anode(LMA),leading to the formation of unstable solid electrolyte interphase(SEI)and the breed of Li dendrites/dead Li.Significantly,lithium nitrate(LiNO_(3)),an excellent film-forming additive,proves crucial to construct a robust Li_(3)N/Li_(2)O/Li_(x)NO_(y)-rich SEI after combining with ether-based electrolytes.Thus,the given challenge leads to natural ideas which suggest the incorporation of LiNO_(3) into commercial carbonate for practical LMBs.Regrettably,LiNO_(3) demonstrates limited solubility(~800 ppm)in commercial carbonate electrolytes.Thence,developing stable SEI and dendrite-free LMA with the incorporation of LiNO_(3) into carbonate electrolytes is an efficacious strategy to realize robust LMBs via a scalable and cost-effective route.Therefore,this review unravels the grievances between LMA,LiNO_(3)and carbonate electrolytes,and enables a comprehensive analysis of LMA stabilizing mechanism with LiNO_(3),dissolution principle of LiNO_(3) in carbonate electrolytes,and LiNO_(3) introduction strategies.This review converges attention on a point that the LiNO_(3)-introduction into commercial carbonate electrolytes is an imperious choice to realize practical LMBs with commercial 4 V layered cathode.

Effect of Cr, Mo, and Nb additions on intergranular cohesion of ferritic stainless steel: First-principles determination

Effects of Cr, Mo, and Nb on the ferritic stainless steel ]2（210） grain boundary and intragranularity are investigated using the first-principles principle. Different positions of solute atoms are considered. Structural stability is lowered by Cr doping and enhanced by Mo and Nb doping. A ranking on the effect of solute atoms enhancing the cohesive strength of the grain boundary, from the strongest to the weakest is Cr, Mo, and Nb. Cr clearly prefers to locate in the intragranular region of Fe rather than in the grain boundary, while Mo and Nb tend to segregate to the grain boundary. Solute Mo and Nb atoms possess a strong driving force for segregation to the grain boundary from the intragranular region, which increases the grain boundary embrittlement. For Mo- and Nb-doped systems, a remarkable quantity of electrons accumulate in the region close to Mo （Nb）. Therefore, the bond strength may increase. With Cr, Mo, and Nb additions, an anti-parallel island is formed around the center of the grain boundary.

First-principles simulation of Raman spectra and structural properties of quartz up to 5 GPa

The crystal structure and Raman spectra of quartz are calculated by using first-principles method in a pressure range from 0 to 5 GPa. The results show that the lattice constants（a, c, and V） decrease with increasing pressure and the a-axis is more compressible than the c axis. The Si–O bond distance decreases with increasing pressure, which is in contrast to experimental results reported by Hazen et al. [Hazen R M, Finger L W, Hemley R J and Mao H K 1989 Solid State Communications 725 507–511], and Glinnemann et al. [Glinnemann J, King H E Jr, Schulz H, Hahn T, La Placa S J and Dacol F 1992 Z. Kristallogr. 198 177–212]. The most striking changes are of inter-tetrahedral O–O distances and Si–O–Si angles. The volume of the SiO4^4- tetrahedron decreased by 0.9%（from 0 to 5 GPa）, which suggests that it is relatively rigid.Vibrational models of the quartz modes are identified by visualizing the associated atomic motions. Raman vibrations are mainly controlled by the deformation of the Si O4-4tetrahedron and the changes in the Si–O–Si bonds. Vibrational directions and intensities of atoms in all Raman modes just show little deviations when pressure increases from 0 to 5 GPa.The pressure derivatives（dνi/d P） of the 12 Raman frequencies are obtained at 0 GPa–5 GPa. The calculated results show that first-principles methods can well describe the high-pressure structural properties and Raman spectra of quartz. The combination of first-principles simulations of the Raman frequencies of minerals and Raman spectroscopy experiments is a useful tool for exploring the stress conditions within the Earth.

First-principles calculation of the lattice compressibility,elastic anisotropy and thermodynamic stability of V_2GeC

We investigate the elastic and the thermodynamic properties of nanolaminate V2GeC by using the ab initio pseudopotential total energy method. The axial compressibility shows that the c axis is always stiffer than the a axis. The elastic constant calculations demonstrate that the structural stability is within 0-800 GPa. The calculations of Young＇s and shear moduli reveal the softening behaviour at about 300 GPa. The Possion ratio makes a higher ionic or a weaker covalent contribution to intra-atomic bonding and the degree of ionicity increases with pressure. The relationship between brittleness and ductility shows that V2GeC is brittle in ambient conditions and the brittleness decreases and ductility increases with pressure. Moveover, we find that V2CeC is largely isotropic in compression and in shear, and the degree of isotropy decreases with pressure. The Griineisen parameter, the Debye temperature and the thermal expansion coefficient are also successfully obtained for the first time.

First-principles calculations for the elastic properties of Ni-base model superalloys: Ni/Ni_3Al multilayers

A model system consisting of Ni[001]（100）/Ni3Al[001]（100） multi-layers are studied using the density functional theory in order to explore the elastic properties of single crystal Ni-based superalloys. Simulation results are consistent with the experimental observation that rafted Ni-base superalloys virtually possess a cubic symmetry. The convergence of the elastic properties with respect to the thickness of the multilayers are tested by a series of multilayers from 2γ′＋2γto 10γ′＋10γ atomic layers. The elastic properties are found to vary little with the increase of the multilayer＇s thickness. A Ni/Ni3Al multilayer with 10γ′＋10γ atomic layers （3.54 nm） can be used to simulate the mechanical properties of Ni-base model superalloys. Our calculated elastic constants, bulk modulus, orientation-dependent shear modulus and Young＇s modulus, as well as the Zener anisotropy factor are all compatible with the measured results of Ni-base model superalloys R1 and the advanced commercial superalloys TMS-26, CMSX-4 at a low temperature. The mechanical properties as a function of the γ′ phase volume fraction are calculated by varying the proportion of the γ and γ′ phase in the multilayers. Besides, the mechanical properties of two-phase Ni/Ni3Al multilayer can be well predicted by the Voigt-Reuss-Hill rule of mixtures.

First-principles investigation on the structural and elastic properties of cubic-Fe_2 TiAl under high pressures

The structural, elastic, and thermodynamic properties of cubic-Fe2TiA1 under high temperatures and pressures are investigated by performing ab initio calculation and using the quasi-harmonic Debye model. Some ground state properties such as lattice constant, bulk modulus, pressure derivative of the bulk modulus, and elastic constants are in good agreement with the available experimental results and theoretical data. The thermodynamic properties of Fe2TiA1 such as thermal expansion coefficient, Debye temperature, and heat capacity in ranges of 0 K-1200 K and 0 GPa-250 GPa are also obtained. The calculation results indicate that the heat capacities at different pressures all increase with temperature increasing and are close to the Dulong-Petit limit at higher temperatures, Debye temperature decreases with temperature increasing, and increases with pressure rising. The cubic-FezTiA1 is stable mechanically under 250 GPa. Moreover, under lower pressure, thermal expansion coefficient rises rapidly with temperature increasing, and the increasing rate becomes slow at higher pressure.

First-principles Study on the Electronic Structure of Novel Titanium Yttrium Mixed-metal Nitride Clusterfullerene

We present a first-principles study on the geometric, vibrational and electronic properties of a novel Y-based non-scandium mixed-metal nitride clusterfullerene （TiY2N@C80）. Theoretical results indicate that the fundamental electronic properties of TiY2N@C80 are similar to that of TiSc2N@C80, but dramatically different from that of ScaN@C800 and YaN@C80 molecules. We find that the magnetism of TiY2N@C80 is quenched by carrier doping. The rotation energy barrier of the TiY2N cluster in C80 cage was obviously increased by exohedral chemical modification with pyrrolidine monoadduct.

Unified first-principles equations of state of deuterium-tritium mixtures in the global inertial confinement fusion region

Accurate knowledge of the equation of state(EOS)of deuterium–tritium(DT)mixtures is critically important for inertial confinement fusion(ICF).Although the study of EOS is an old topic,there is a longstanding lack of global accurate EOS data for DT within a unified theoretical framework.DT fuel goes through very wide ranges of density and temperature from a cold condensed state to a hot dense plasma where ions are in a moderately or even strongly coupled state and electrons are in a partially or strongly degenerate state.The biggest challenge faced when using first-principles methods for obtaining accurate EOS data for DT fuel is the treatment of electron–ion interactions and the extremely high computational cost at high temperatures.In the present work,we perform extensive state-of-the-art ab initio quantum Langevin molecular dynamics simulations to obtain EOS data for DT mixtures at densities from 0.1 g/cm3 to 2000 g/cm3 and temperatures from 500 K to 2000 eV,which are relevant to ICF processes.Comparisons with average-atom molecular dynamics and orbital-free molecular dynamics simulations show that the ionic strong-coupling effect is important for determining the whole-range EOS.This work can supply accurate EOS data forDTmixtures within a unified ab initio framework,as well as providing a benchmark for various semiclassical methods.

First-principles study on the effect of high In doping on the conductivity of ZnO

Based on the density functional theory （DFT）, using first-principles plane-wave ultrasoft pseudopotential method, the models of the unit cell of pure ZnO and two highly In-doped supercells of Zn0.9375In0.0625O and Zn0.875In0.125O are constructed, and the geometry optimizations of the three models are carried out. The total density of states （DOS） and the band structures （BS） are also calculated. The calculation results show that in the range of high doping concentration, when the doping concentration is hihger than a specific value, the conductivity decreases with the increase of the doping concentration of In in ZnO, which is in consistence with the change trend of the experimental results.