摘要：Deep-ultraviolet(DUV)nonlinear optical(NLO)crystal is indispensable in current DUV all-solid-state laser technology,which is the key device to generate DUV light by frequency *** to stringent criteria,DUV NLO crystals are scarce and their discovery faces a big *** KBe2BO3F2(KBBF)is already excellent for current uses,the development of DUV science requires the materials with shorter output wavelengths and larger NLO effects,so as to meet the needs of DUV lasers with higher precision and higher ***,how to efficiently design DUV NLO materials has always been the core issue in NLO materials *** back on the development of NLO materials,it turns out that theoretical modeling and simulation is an effective and efficient method,not only for mechanism understandings,but also for experimental *** this article,in order to accelerate the process of DUV materials discovery,we summarize and propose a powerful computeraided modeling system and design blueprint that can be used to evaluate the DUV NLO performance in a faster way than pure *** this in hand,we enrich the understanding of NLO structure-property correlation,and systematically prospect the DUV NLO properties on the basis of many existing and designed structures according to different structural types and chemical *** novel structures are predicted for the first time to exhibit potential DUV NLO *** the results enable us to believe that the computer-aided modeling blueprint will play an important role in the exploration of new DUV NLO crystals.

摘要：Materials informatics has emerged as a promisingly new paradigm for accelerating materials discovery and *** exploits the intelligent power of machine learning methods in massive materials data from experiments or simulations to seek new materials,functionality,and principles,*** specialized facilities to generate,collect,manage,learn,and mine large-scale materials data is crucial to materials *** herein developed an artificial-intelligence-aided data-driven infrastructure named Jilin Artificial-intelligence aided Materials-design Integrated Package(JAMIP),which is an open-source Python framework to meet the research requirements of computational materials *** is integrated by materials production factory,high-throughput first-principles calculations engine,automatic tasks submission and monitoring progress,data extraction,management and storage system,and artificial intelligence machine learning based data mining *** have integrated specific features such as an inorganic crystal structure prototype database to facilitate high-throughput calculations and essential modules associated with machine learning studies of functional *** demonstrated how our developed code is useful in exploring materials informatics of optoelectronic semiconductors by taking halide perovskites as typical *** obeying the principles of automation,extensibility,reliability,and intelligence,the JAMIP code is a promisingly powerful tool contributing to the fast-growing field of computational materials informatics.

摘要：Morphology,distribution,composition,forming ability,structural stability and intrinsic mechanical properties of the intermetallic compounds(IMCs)formed in steel/aluminum laser welding were determined through scanning electron microscope,energy dispersive spectrometer,X-ray diffractometer and first-principles *** was found that the mechanical properties of the joint are limited by the Fe−Al IMCs,whose brittleness is attributed to the orbital hybridization between Al(s),Al(p)and Fe(d).However,the joint properties are improved by adding interlayer,which is ascribed to some changes of electronic structure of the generated *** transition mechanism of IMCs changing from brittle to ductile is mainly due to the weak ability of interlayer elements to attract *** mechanical properties of the joint are closely related to the ductility or brittleness of the ***,the addition of Ti foil interlayer effectively improves the mechanical properties of the joints,which means that the experimental verification is in good agreement with the theoretical calculation predictions.

摘要：Rechargeable Li-O2 batteries have attracted considerable interests because of their exceptional energy density. However, the short lifetime still remained as one of the bottle-neck obstacles for the practical application of rechargeable Li-O2 batteries. The development of efficient cathode catalyst is highly desirable to reduce the energy barrier of Li-O2 reaction and electrode failure. In this work, we report a facile strategy for the fabrication of a high-per- formance cathode catalyst for rechargeable Li-O2 batteries by the encapsulation of high content of active Fe nanorods into N-doped carbon nanotubes with high stability （denoted as Fe@NCNTs）. first-principles calculations reveal that the synergistic charge transfer and redistribution between the interface of Fe nanorods, the CNT walls and the active N dopants greatly facilitate the chemisorption and subsequent dissociation of O2 molecules into the epoxy intermediates on the carbon surface, which benefits the uniform growth of nanosized discharge products on CNT surface and thus boosts the reversibility of Li-O2 reactions. As a result, the cathode with Fe@NCNT catalyst exhibRs long cycling sta- bility with high capacities （1000 mA h g-1 for 160 cycles and 600 mA h g-t for 270 cycles）. Based on the total mass of Fe@NCNTs ＋ Li2O2, high gravimetric energy densities of 2120-2600 W h kg-~ can be achieved at the power densities of 50-795 W kg-1.

摘要：The electronic structures and mechanical properties of Al4Sr, Mg2Sr and Mg23Sr6 phases were determined by the use of first-principles calculations. The calculated heat of formation and cohesive energy indicate that Al4Sr has the strongest alloying ability as well as the highest structural stability. The elastic parameters were calculated, and then the bulk modulus, shear modulus, elastic modulus and Poisson ratio were derived. The ductility and plasticity were discussed. The results show that Al4Sr and Mg2Sr phases both are ductile, on the contrary, Mg23Sr6 is brittle, and among the three phases, Mg2Sr is a phase with the best plasticity.

摘要：The geometric,electronic and optical properties of the graphene-like gallium nitride(GaN) monolayer paired with WS_2 or WSe_2 were studied systematically using the first-principles *** interacts with WS2 or WSe_2 via van der Waals interaction and all the most stable configurations of these two nanocomposites exhibit direct band gap ***,the type-Ⅱ heterojunctions are formed because the conduction band minimums and valence band maximums are respectively contributed by WS_2(or WSe_2) and *** imaginary parts of the dielectric function and the absorption spectra of the heterostructures were also calculated and the relatively improved optical properties were observed because of the new interband *** addition,the band offsets as well as the intrinsic electric fields resulting from the interlayer charge transfer indicate that the electron-hole pairs recombination can be effectively inhibited,which is conducive for the photocatalysis ***,the band gaps of the heterostructures can be modulated by applying biaxial strains and even shift away the conduction band edge potential from the H^+/H_2potential in a certain range,which further enhances the photocatalyst *** results indicate that GaN/WS2 or GaN/WSe_2 nanocomposites are good candidate materials for photocatalyst or photoelectronic applications.